2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one

C21H26O3S — CID 159497340

IUPAC2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one
SMILESCC(C)C(=O)C(CS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C21H26O3S/c1-15(2)20(21(22)16(3)4)14-25(23,24)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15-16,20H,14H2,1-4H3
InChIKeyZFHMHWJMTSWWCF-UHFFFAOYSA-N
MW358.50 g/mol
LogP4.62
Rot. Bonds7

About 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one

2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one (PubChem CID 159497340) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one
PubChem CID159497340
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one
SMILESCC(C)C(=O)C(CS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C21H26O3S/c1-15(2)20(21(22)16(3)4)14-25(23,24)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15-16,20H,14H2,1-4H3
InChIKeyZFHMHWJMTSWWCF-UHFFFAOYSA-N
XLogP4.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
2-methyl-3-(4-methylphenyl)sulfonyl-N-phenylpropanamide
CID 10245288
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-(benzenesulfonyl)propan-2-amine
CID 62917209
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one?
The IUPAC name of 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one (CID 159497340) is 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one.
What is the SMILES notation for 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one?
The canonical SMILES for 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one is CC(C)C(=O)C(CS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one?
The InChIKey is ZFHMHWJMTSWWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S/c1-15(2)20(21(22)16(3)4)14-25(23,24)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15-16,20H,14H2,1-4H3.
What are the key properties of 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one?
2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one has a molecular weight of 358.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one is sourced from PubChem (CID 159497340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).