(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol

C15H24O4S — CID 131849424

IUPAC(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
SMILESCC[C@H](O)[C@H](CS(=O)(=O)c1ccc(C)cc1)C(C)(C)O
InChIInChI=1S/C15H24O4S/c1-5-14(16)13(15(3,4)17)10-20(18,19)12-8-6-11(2)7-9-12/h6-9,13-14,16-17H,5,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyVCQGYCOZPBNRMU-KBPBESRZSA-N
MW300.42 g/mol
LogP1.93
Rot. Bonds6

About (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol

(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol (PubChem CID 131849424) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol.

Molecular Properties

Compound Name(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
PubChem CID131849424
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
SMILESCC[C@H](O)[C@H](CS(=O)(=O)c1ccc(C)cc1)C(C)(C)O
InChIInChI=1S/C15H24O4S/c1-5-14(16)13(15(3,4)17)10-20(18,19)12-8-6-11(2)7-9-12/h6-9,13-14,16-17H,5,10H2,1-4H3/t13-,14-/m0/s1
InChIKeyVCQGYCOZPBNRMU-KBPBESRZSA-N
XLogP1.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989836
[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
CID 100989847
[(2R)-3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-yl]hydrazine
CID 124633956
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol
CID 23255463
1-(4-methylphenyl)sulfonothioylbutan-2-ol
CID 90470795

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol?
The IUPAC name of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol (CID 131849424) is (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol.
What is the SMILES notation for (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol?
The canonical SMILES for (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol is CC[C@H](O)[C@H](CS(=O)(=O)c1ccc(C)cc1)C(C)(C)O.
What is the InChIKey of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol?
The InChIKey is VCQGYCOZPBNRMU-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24O4S/c1-5-14(16)13(15(3,4)17)10-20(18,19)12-8-6-11(2)7-9-12/h6-9,13-14,16-17H,5,10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol?
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol has a molecular weight of 300.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol is sourced from PubChem (CID 131849424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).