1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene

C13H19ClO2S — CID 112717748

IUPAC1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene
SMILESCC(CCCl)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C13H19ClO2S/c1-10(2)17(15,16)13-6-4-12(5-7-13)11(3)8-9-14/h4-7,10-11H,8-9H2,1-3H3
InChIKeyOXRBOEMXPLJPRO-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.60
Rot. Bonds5

About 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene

1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene (PubChem CID 112717748) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene
PubChem CID112717748
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene
SMILESCC(CCCl)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C13H19ClO2S/c1-10(2)17(15,16)13-6-4-12(5-7-13)11(3)8-9-14/h4-7,10-11H,8-9H2,1-3H3
InChIKeyOXRBOEMXPLJPRO-UHFFFAOYSA-N
XLogP3.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene 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

2-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82497202
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
5-(4-propan-2-ylsulfonylphenyl)hexane-2,3-diol
CID 83927137
2-methyl-3-[2-(4-propan-2-ylsulfonylphenyl)propyl]oxirane
CID 83927122
4-chlorobutan-2-ylbenzene
CID 570466
2-methyl-1-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82499664
4-pentan-2-ylbenzenesulfonamide
CID 134449965
4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
CID 162435605
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
CID 23382710
4-(5,5-dimethylhexan-2-yl)benzenesulfonate
CID 20767325

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene (CID 112717748) is 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene is CC(CCCl)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene?
The InChIKey is OXRBOEMXPLJPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-10(2)17(15,16)13-6-4-12(5-7-13)11(3)8-9-14/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene?
1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene has a molecular weight of 274.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 112717748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).