(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol

C12H18O7S — CID 171061381

IUPAC(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C12H18O7S/c1-7-2-4-8(5-3-7)20(18,19)12(17)11(16)10(15)9(14)6-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12?/m1/s1
InChIKeyYGGDZFQNOARRDT-FEZOTEKNSA-N
MW306.34 g/mol
LogP-1.84
Rot. Bonds6

About (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol

(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol (PubChem CID 171061381) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol
PubChem CID171061381
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C12H18O7S/c1-7-2-4-8(5-3-7)20(18,19)12(17)11(16)10(15)9(14)6-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12?/m1/s1
InChIKeyYGGDZFQNOARRDT-FEZOTEKNSA-N
XLogP-1.84
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal
CID 88704819
1-(4-methylphenyl)sulfonyl-3-tri(propan-2-yl)silylpropane-1,2,3-triol
CID 19430041
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
CID 121217021
1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
CID 153470127
butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)
CID 173057656
(4R)-4-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 146209273
1-nitropropane-1,2,3-triol;toluene
CID 158460335
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol?
The IUPAC name of (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol (CID 171061381) is (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol.
What is the SMILES notation for (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol?
The canonical SMILES for (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol is Cc1ccc(S(=O)(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1.
What is the InChIKey of (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol?
The InChIKey is YGGDZFQNOARRDT-FEZOTEKNSA-N. The full InChI is InChI=1S/C12H18O7S/c1-7-2-4-8(5-3-7)20(18,19)12(17)11(16)10(15)9(14)6-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12?/m1/s1.
What are the key properties of (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol?
(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol has a molecular weight of 306.34 g/mol, XLogP of -1.84, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol is sourced from PubChem (CID 171061381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).