[(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate

C15H22O5S — CID 10313555

IUPAC[(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate
SMILESC=C(O)O[C@@H](CC)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O5S/c1-5-15(20-13(4)16)12(3)10-19-21(17,18)14-8-6-11(2)7-9-14/h6-9,12,15-16H,4-5,10H2,1-3H3/t12-,15-/m0/s1
InChIKeyUDCGEZDTXLHAFA-WFASDCNBSA-N
MW314.40 g/mol
LogP3.16
Rot. Bonds8

About [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate

[(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 10313555) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate
PubChem CID10313555
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name[(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate
SMILESC=C(O)O[C@@H](CC)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O5S/c1-5-15(20-13(4)16)12(3)10-19-21(17,18)14-8-6-11(2)7-9-14/h6-9,12,15-16H,4-5,10H2,1-3H3/t12-,15-/m0/s1
InChIKeyUDCGEZDTXLHAFA-WFASDCNBSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
CID 89360381
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate (CID 10313555) is [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate is C=C(O)O[C@@H](CC)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is UDCGEZDTXLHAFA-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22O5S/c1-5-15(20-13(4)16)12(3)10-19-21(17,18)14-8-6-11(2)7-9-14/h6-9,12,15-16H,4-5,10H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 314.40 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10313555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).