2,3-dihydroxypentyl 4-methylbenzenesulfonate

C12H18O5S — CID 14237203

IUPAC2,3-dihydroxypentyl 4-methylbenzenesulfonate
SMILESCCC(O)C(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18O5S/c1-3-11(13)12(14)8-17-18(15,16)10-6-4-9(2)5-7-10/h4-7,11-14H,3,8H2,1-2H3
InChIKeyRENLIALMXJYBAP-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.83
Rot. Bonds6

About 2,3-dihydroxypentyl 4-methylbenzenesulfonate

2,3-dihydroxypentyl 4-methylbenzenesulfonate (PubChem CID 14237203) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2,3-dihydroxypentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydroxypentyl 4-methylbenzenesulfonate
PubChem CID14237203
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name2,3-dihydroxypentyl 4-methylbenzenesulfonate
SMILESCCC(O)C(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H18O5S/c1-3-11(13)12(14)8-17-18(15,16)10-6-4-9(2)5-7-10/h4-7,11-14H,3,8H2,1-2H3
InChIKeyRENLIALMXJYBAP-UHFFFAOYSA-N
XLogP0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
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
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
[(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
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypentyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dihydroxypentyl 4-methylbenzenesulfonate (CID 14237203) is 2,3-dihydroxypentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydroxypentyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dihydroxypentyl 4-methylbenzenesulfonate is CCC(O)C(O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2,3-dihydroxypentyl 4-methylbenzenesulfonate?
The InChIKey is RENLIALMXJYBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-3-11(13)12(14)8-17-18(15,16)10-6-4-9(2)5-7-10/h4-7,11-14H,3,8H2,1-2H3.
What are the key properties of 2,3-dihydroxypentyl 4-methylbenzenesulfonate?
2,3-dihydroxypentyl 4-methylbenzenesulfonate has a molecular weight of 274.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).