(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol

C16H24O4S — CID 10852607

IUPAC(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
SMILESCCCC[C@@H]1O[C@@]1([C@H](O)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-4-6-7-15-16(20-15,14(17)5-2)21(18,19)13-10-8-12(3)9-11-13/h8-11,14-15,17H,4-7H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyHBDUQQVFEQANDU-PMPSAXMXSA-N
MW312.43 g/mol
LogP2.82
Rot. Bonds7

About (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol

(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol (PubChem CID 10852607) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
PubChem CID10852607
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
SMILESCCCC[C@@H]1O[C@@]1([C@H](O)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-4-6-7-15-16(20-15,14(17)5-2)21(18,19)13-10-8-12(3)9-11-13/h8-11,14-15,17H,4-7H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyHBDUQQVFEQANDU-PMPSAXMXSA-N
XLogP2.82
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
(1R,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56659315
(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669659
Oxiranemethanol, 4-methylbenzenesulfonate, (2S)-
CID 77520815
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(1S,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669660
(1S,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56673169
(1R,2S)-3-methoxy-1-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56673170
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
CID 11098137
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14643694

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol?
The IUPAC name of (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol (CID 10852607) is (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol.
What is the SMILES notation for (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol?
The canonical SMILES for (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol is CCCC[C@@H]1O[C@@]1([C@H](O)CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol?
The InChIKey is HBDUQQVFEQANDU-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H24O4S/c1-4-6-7-15-16(20-15,14(17)5-2)21(18,19)13-10-8-12(3)9-11-13/h8-11,14-15,17H,4-7H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol?
(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol has a molecular weight of 312.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol is sourced from PubChem (CID 10852607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).