[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate

C18H22O6S2 — CID 143952282

IUPAC[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(SOCC(O)C(O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O6S2/c1-13-3-7-15(8-4-13)25-23-11-17(19)18(20)12-24-26(21,22)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3
InChIKeyJZBARPIQEZXDNV-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.45
Rot. Bonds9

About [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate

[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 143952282) has the molecular formula C18H22O6S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
PubChem CID143952282
Molecular FormulaC18H22O6S2
Molecular Weight398.50 g/mol
Exact Mass398.09
IUPAC Name[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(SOCC(O)C(O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O6S2/c1-13-3-7-15(8-4-13)25-23-11-17(19)18(20)12-24-26(21,22)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3
InChIKeyJZBARPIQEZXDNV-UHFFFAOYSA-N
XLogP2.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(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
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(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)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate (CID 143952282) is [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate is Cc1ccc(SOCC(O)C(O)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is JZBARPIQEZXDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S2/c1-13-3-7-15(8-4-13)25-23-11-17(19)18(20)12-24-26(21,22)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3.
What are the key properties of [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate?
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 398.50 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 143952282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).