(2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol

C21H28O4S — CID 11463033

IUPAC(2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H28O4S/c1-16(2)21(25-14-18-7-5-4-6-8-18)13-19(22)15-26(23,24)20-11-9-17(3)10-12-20/h4-12,16,19,21-22H,13-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyLOOPEKNVODSWKW-PZJWPPBQSA-N
MW376.52 g/mol
LogP3.76
Rot. Bonds9

About (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol

(2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol (PubChem CID 11463033) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol.

Molecular Properties

Compound Name(2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol
PubChem CID11463033
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H28O4S/c1-16(2)21(25-14-18-7-5-4-6-8-18)13-19(22)15-26(23,24)20-11-9-17(3)10-12-20/h4-12,16,19,21-22H,13-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyLOOPEKNVODSWKW-PZJWPPBQSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol 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

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(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
1-[(4-Methylsulfanylphenyl)methoxy]non-2-yn-4-ol
CID 56968385

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol?
The IUPAC name of (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol (CID 11463033) is (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol.
What is the SMILES notation for (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol?
The canonical SMILES for (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol is Cc1ccc(S(=O)(=O)C[C@@H](O)C[C@@H](OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol?
The InChIKey is LOOPEKNVODSWKW-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H28O4S/c1-16(2)21(25-14-18-7-5-4-6-8-18)13-19(22)15-26(23,24)20-11-9-17(3)10-12-20/h4-12,16,19,21-22H,13-15H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol?
(2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol has a molecular weight of 376.52 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol is sourced from PubChem (CID 11463033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).