[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate

C13H20O4S — CID 59131945

IUPAC[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20O4S/c1-4-11(3)13(14)9-17-18(15,16)12-7-5-10(2)6-8-12/h5-8,11,13-14H,4,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyFVDCXFDGYVSZCT-AAEUAGOBSA-N
MW272.37 g/mol
LogP2.11
Rot. Bonds6

About [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate

[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 59131945) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
PubChem CID59131945
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20O4S/c1-4-11(3)13(14)9-17-18(15,16)12-7-5-10(2)6-8-12/h5-8,11,13-14H,4,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyFVDCXFDGYVSZCT-AAEUAGOBSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(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
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate (CID 59131945) is [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate is CC[C@H](C)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is FVDCXFDGYVSZCT-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20O4S/c1-4-11(3)13(14)9-17-18(15,16)12-7-5-10(2)6-8-12/h5-8,11,13-14H,4,9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate?
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 272.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59131945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).