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

C19H21N3O6S — CID 25323166

IUPAC[(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@@H](O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=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/t17-,18-,19-/m0/s1
InChIKeyWHXCEDUFWVSHQA-FHWLQOOXSA-N
MW419.46 g/mol
LogP0.74
Rot. Bonds8

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

[(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate (PubChem CID 25323166) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate
PubChem CID25323166
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@@H](O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=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/t17-,18-,19-/m0/s1
InChIKeyWHXCEDUFWVSHQA-FHWLQOOXSA-N
XLogP0.74
TPSA134.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S)-4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
CID 25323176
(1R,2S,3S)-4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
CID 98149039
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol
CID 114983866
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate
CID 140976378

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate (CID 25323166) is [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@@H](O)c2cnn(-c3ccccc3)n2)cc1.
What is the InChIKey of [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate?
The InChIKey is WHXCEDUFWVSHQA-FHWLQOOXSA-N. The full 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/t17-,18-,19-/m0/s1.
What are the key properties of [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate?
[(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate has a molecular weight of 419.46 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25323166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).