2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate

CAS

99099-78-2

Catalog Number

ACM99099782

Category

Other Products

Molecular Weight

419.45

Molecular Formula

C₁₉H₂₁N₃O₆S

MSDS COA Spec Sheet

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Specification

Synonyms

2,3,4-TRIHYDROXY-4-(2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)BUTYL 4-METHYLBENZENESULFONATE

IUPAC Name

[(2R,3R,4R)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate

Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C2=NN(N=C2)C3=CC=CC=C3)O)O)O

InChI Key

WHXCEDUFWVSHQA-QRVBRYPASA-N

Boiling Point

708.2ºC at 760mmHg

Flash Point

382.1ºC

Density

1.44g/cm³

Exact Mass

419.11500

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The molecular formula is C19H21N3O6S.

What are some synonyms for 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The synonyms include:
99099-78-2
[2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate
4-[(4-methylbenzenesulfonyl)oxy]-1-(2-phenyl-2H-1,2,3-triazol-4-yl)butane-1,2,3-triol
DTXSID50407126

What is the molecular weight of 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The molecular weight is 419.5 g/mol.

When was 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate created and modified?

It was created on September 17, 2005, and last modified on December 30, 2023.

What is the IUPAC Name of 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The IUPAC Name is [2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate.

What is the InChI of 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The InChI is InChI=1S/C19H21N3O6S/c1-13-7-9-15(10-8-13)29(26,27)28-12-17(23)19(25)18(24)16-11-20-22(21-16)14-5-3-2-4-6-14/h2-11,17-19,23-25H,12H2,1H3.

What is the InChIKey of 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The InChIKey is WHXCEDUFWVSHQA-UHFFFAOYSA-N.

What is the Canonical SMILES of 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The Canonical SMILES is CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C2=NN(N=C2)C3=CC=CC=C3)O)O)O.

What is the XLogP3-AA value of 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

The XLogP3-AA value is 1.2.

How many hydrogen bond donor and acceptor counts are there in 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate?

There are 3 hydrogen bond donors and 8 hydrogen bond acceptors in 2,3,4-Trihydroxy-4-(2-phenyl-2H-1,2,3-triazol-4-yl)butyl 4-methylbenzenesulfonate.