Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-

CAS

942921-70-2

Catalog Number

ACM942921702

Category

Other Products

Molecular Weight

488.363100 [g/mol]

Molecular Formula

C26H25BN2O5S

MSDS COA Spec Sheet

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Specification

Synonyms

942921-70-2, BENZALDEHYDE, 4-[1-(PHENYLSULFONYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDIN-2-YL]-, KB-74910, Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-

IUPAC Name

4-[1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C3C=C(N(C3=NC=C2)S(=O)(=O)C4=CC=CC=C4)C5=CC=C(C=C5)C=O

InChI Key

PZDSCMLVKZGLQB-UHFFFAOYSA-N

Exact Mass

488.15800

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The molecular formula is C26H25BN2O5S.

What is the IUPAC Name of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The IUPAC Name is 4-[1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.

What is the InChI of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The InChI is InChI=1S/C26H25BN2O5S/c1-25(2)26(3,4)34-27(33-25)22-14-15-28-24-21(22)16-23(19-12-10-18(17-30)11-13-19)29(24)35(31,32)20-8-6-5-7-9-20/h5-17H,1-4H3.

What is the InChIKey of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The InChIKey is PZDSCMLVKZGLQB-UHFFFAOYSA-N.

What is the Canonical SMILES of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The Canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=C3C=C(N(C3=NC=C2)S(=O)(=O)C4=CC=CC=C4)C5=CC=C(C=C5)C=O.

What is the molecular weight of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The molecular weight is 488.4 g/mol.

What is the hydrogen bond donor count of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The hydrogen bond donor count is 0.

What is the hydrogen bond acceptor count of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The hydrogen bond acceptor count is 6.

What is the rotatable bond count of Benzaldehyde,4-[1-(phenylsulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-?

The rotatable bond count is 5.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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