[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate

C12H18O5S — CID 11403090

IUPAC[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCCO)cc1
InChIInChI=1S/C12H18O5S/c1-10-4-6-12(7-5-10)18(15,16)17-9-11(14)3-2-8-13/h4-7,11,13-14H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyVUWMFAHUSZZIPC-NSHDSACASA-N
MW274.34 g/mol
LogP0.83
Rot. Bonds7

About [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate

[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate (PubChem CID 11403090) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
PubChem CID11403090
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CCCO)cc1
InChIInChI=1S/C12H18O5S/c1-10-4-6-12(7-5-10)18(15,16)17-9-11(14)3-2-8-13/h4-7,11,13-14H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyVUWMFAHUSZZIPC-NSHDSACASA-N
XLogP0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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'}

Analyze [(2S)-2,5-dihydroxypentyl] 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)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate (CID 11403090) is [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)CCCO)cc1.
What is the InChIKey of [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
The InChIKey is VUWMFAHUSZZIPC-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O5S/c1-10-4-6-12(7-5-10)18(15,16)17-9-11(14)3-2-8-13/h4-7,11,13-14H,2-3,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate has a molecular weight of 274.34 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11403090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).