1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one

C16H23ClO3S — CID 58144407

IUPAC1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C16H23ClO3S/c1-13(2)21(19,20)10-5-3-4-9-16(18)12-14-7-6-8-15(17)11-14/h6-8,11,13H,3-5,9-10,12H2,1-2H3
InChIKeyNWFWNSWYTYIUOI-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.84
Rot. Bonds9

About 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one

1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58144407) has the molecular formula C16H23ClO3S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58144407
Molecular FormulaC16H23ClO3S
Molecular Weight330.88 g/mol
Exact Mass330.11
IUPAC Name1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C16H23ClO3S/c1-13(2)21(19,20)10-5-3-4-9-16(18)12-14-7-6-8-15(17)11-14/h6-8,11,13H,3-5,9-10,12H2,1-2H3
InChIKeyNWFWNSWYTYIUOI-UHFFFAOYSA-N
XLogP3.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one 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

1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-[3-ethyl-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145511
1-(4-methylsulfinylphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145507
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441
1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
1-butan-2-ylsulfanyl-3-(3-chlorophenyl)propan-2-one
CID 65136512

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one (CID 58144407) is 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is NWFWNSWYTYIUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3S/c1-13(2)21(19,20)10-5-3-4-9-16(18)12-14-7-6-8-15(17)11-14/h6-8,11,13H,3-5,9-10,12H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one?
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 330.88 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58144407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).