(+)-1,2-Bis[(2S,5S)-2,5-diMethyl-(3S,4S)-3,4-dihydroxyphospholano]benzene bis(trifluoromethanesulfonate)salt

• CAS: 552829-96-6
• Catalog Number: ACM552829966-1
• Category: Other Products
• Molecular Weight: 520.44
• Molecular Formula: C19H29F3O7P2S
• Synonyms: (S,S,S,S)-ROPHOS-Bis(OTf)
• IUPAC Name: (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;trifluoromethanesulfonic acid
• Canonical SMILES: CC1C(C(C(P1C2=CC=CC=C2P3C(C(C(C3C)O)O)C)C)O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O
• InChI: IYCCJLQFMSHTLK-DOJUIDEBSA-N
• InChI Key: InChI=1S/C18H28O4P2.2CHF3O3S/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4;2*2-1(3,4)8(5,6)7/h5-12,15-22H,1-4H3;2*(H,5,6,7)/t9-,10-,11-,12-,15+,16+,17+,18+;;/m0../s1
• Appearance: Solid
• Exact Mass: 670.06600
• H-Bond Acceptor: 16
• H-Bond Donor: 6
• Isomeric SMILES: C[C@H]1[C@H]([C@@H]([C@@H](P1C2=CC=CC=C2P3[C@H]([C@H]([C@@H]([C@@H]3C)O)O)C)C)O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O
• Safety Description: 22-24/25

Custom Q&A

What is the chemical structure of the compound?

The chemical structure of the compound is (+)-1,2-Bis[(2S,5S)-2,5-diMethyl-(3S,4S)-3,4-dihydroxyphospholano]benzene bis(trifluoromethanesulfonate)salt.

What is the CAS number of the compound?

The CAS number of the compound is 552829-96-6.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is CC1C(C(C(P1C2=CC=CC=C2P3C(C(C(C3C)O)O)C)C)O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.

How many heavy atoms are present in the compound?

The compound contains 40 heavy atoms.

What is the molecular weight of the compound?

The molecular weight of the compound is 670.5g/mol.

How many hydrogen bond acceptors are there in the compound?

The compound has 16 hydrogen bond acceptors.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol;trifluoromethanesulfonic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C18H28O4P2.2CHF3O3S/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4;2*2-1(3,4)8(5,6)7/h5-12,15-22H,1-4H3;2*(H,5,6,7)/t9-,10-,11-,12-,15+,16+,17+,18+;;/m0../s1.

What is the molecular formula of the compound?

The molecular formula of the compound is C20H30F6O10P2S2.

How many covalently-bonded units are present in the compound?

The compound has 3 covalently-bonded units.