2,3-dihydroxybutyl 4-methylbenzenesulfonate

C11H16O5S — CID 599294

IUPAC2,3-dihydroxybutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(C)O)cc1
InChIInChI=1S/C11H16O5S/c1-8-3-5-10(6-4-8)17(14,15)16-7-11(13)9(2)12/h3-6,9,11-13H,7H2,1-2H3
InChIKeyBOFNTZHMMKIHNE-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.44
Rot. Bonds5

About 2,3-dihydroxybutyl 4-methylbenzenesulfonate

2,3-dihydroxybutyl 4-methylbenzenesulfonate (PubChem CID 599294) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2,3-dihydroxybutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydroxybutyl 4-methylbenzenesulfonate
PubChem CID599294
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name2,3-dihydroxybutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(C)O)cc1
InChIInChI=1S/C11H16O5S/c1-8-3-5-10(6-4-8)17(14,15)16-7-11(13)9(2)12/h3-6,9,11-13H,7H2,1-2H3
InChIKeyBOFNTZHMMKIHNE-UHFFFAOYSA-N
XLogP0.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxybutyl 4-methylbenzenesulfonate 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,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(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
[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
CID 89360381
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dihydroxybutyl 4-methylbenzenesulfonate (CID 599294) is 2,3-dihydroxybutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydroxybutyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dihydroxybutyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)C(C)O)cc1.
What is the InChIKey of 2,3-dihydroxybutyl 4-methylbenzenesulfonate?
The InChIKey is BOFNTZHMMKIHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-8-3-5-10(6-4-8)17(14,15)16-7-11(13)9(2)12/h3-6,9,11-13H,7H2,1-2H3.
What are the key properties of 2,3-dihydroxybutyl 4-methylbenzenesulfonate?
2,3-dihydroxybutyl 4-methylbenzenesulfonate has a molecular weight of 260.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 599294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).