7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one

C19H22O4S — CID 13435927

IUPAC7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one
SMILESO=C(CCCCC(O)CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O4S/c20-17(15-24(22,23)18-12-5-2-6-13-18)11-7-8-14-19(21)16-9-3-1-4-10-16/h1-6,9-10,12-13,17,20H,7-8,11,14-15H2
InChIKeySCZQKDUDGYWEPC-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.26
Rot. Bonds9

About 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one

7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one (PubChem CID 13435927) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one
PubChem CID13435927
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one
SMILESO=C(CCCCC(O)CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22O4S/c20-17(15-24(22,23)18-12-5-2-6-13-18)11-7-8-14-19(21)16-9-3-1-4-10-16/h1-6,9-10,12-13,17,20H,7-8,11,14-15H2
InChIKeySCZQKDUDGYWEPC-UHFFFAOYSA-N
XLogP3.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
2-(4-Benzoyl-benzenesulfonylmethyl)-5-phenyl-pentanoic acid
CID 18533077
1-Phenyl-3-(phenylsulfonyl)propan-1-one
CID 44437631
4-(Benzenesulfonyl)-1-phenylbutane-1,3-dione
CID 237438
1-Hydroxy-2-oxo-2-(4-phenethylphenyl)ethanesulfonic acid
CID 18124
1,3-Diphenyl-3-(phenylsulfonyl)propan-1-one
CID 2851103
1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one
CID 5355967
alpha-Tosylpropiophenone
CID 283394
1-Phenyl-2-(phenylsulfonyl)-1-propanone
CID 2852164
Glyoxal, (p-phenethylphenyl)-, compd. with sodium bisulfite
CID 23691013
2-Hydroxy-1-[4-(methylsulfonyl)phenyl]-1-ethanone
CID 2763578
3-(Hydroxymethyl)-1,1-dioxothiochromen-4-one
CID 12741905

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one?
The IUPAC name of 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one (CID 13435927) is 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one.
What is the SMILES notation for 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one?
The canonical SMILES for 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one is O=C(CCCCC(O)CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one?
The InChIKey is SCZQKDUDGYWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c20-17(15-24(22,23)18-12-5-2-6-13-18)11-7-8-14-19(21)16-9-3-1-4-10-16/h1-6,9-10,12-13,17,20H,7-8,11,14-15H2.
What are the key properties of 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one?
7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one has a molecular weight of 346.45 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one is sourced from PubChem (CID 13435927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).