2-butylsulfonyl-1-chloro-4-methylbenzene

C11H15ClO2S — CID 159505087

IUPAC2-butylsulfonyl-1-chloro-4-methylbenzene
SMILESCCCCS(=O)(=O)c1cc(C)ccc1Cl
InChIInChI=1S/C11H15ClO2S/c1-3-4-7-15(13,14)11-8-9(2)5-6-10(11)12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLZWPIARQYGOFNH-UHFFFAOYSA-N
MW246.76 g/mol
LogP3.22
Rot. Bonds4

About 2-butylsulfonyl-1-chloro-4-methylbenzene

2-butylsulfonyl-1-chloro-4-methylbenzene (PubChem CID 159505087) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 2-butylsulfonyl-1-chloro-4-methylbenzene.

Molecular Properties

Compound Name2-butylsulfonyl-1-chloro-4-methylbenzene
PubChem CID159505087
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name2-butylsulfonyl-1-chloro-4-methylbenzene
SMILESCCCCS(=O)(=O)c1cc(C)ccc1Cl
InChIInChI=1S/C11H15ClO2S/c1-3-4-7-15(13,14)11-8-9(2)5-6-10(11)12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLZWPIARQYGOFNH-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butylsulfonyl-1-chloro-4-methylbenzene 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

4-methyl-2-nonylsulfonylaniline
CID 81184082
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
CID 64641245
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
N-tert-butyl-2-chloro-5-methylbenzenesulfonamide
CID 117064126
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
2-(2-butoxyethylsulfonyl)-5-methylaniline
CID 81191854
N-(4-aminobutyl)-2-chloro-5-methylbenzenesulfonamide;hydrochloride
CID 120583388
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonyl-1-chloro-4-methylbenzene?
The IUPAC name of 2-butylsulfonyl-1-chloro-4-methylbenzene (CID 159505087) is 2-butylsulfonyl-1-chloro-4-methylbenzene.
What is the SMILES notation for 2-butylsulfonyl-1-chloro-4-methylbenzene?
The canonical SMILES for 2-butylsulfonyl-1-chloro-4-methylbenzene is CCCCS(=O)(=O)c1cc(C)ccc1Cl.
What is the InChIKey of 2-butylsulfonyl-1-chloro-4-methylbenzene?
The InChIKey is LZWPIARQYGOFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-3-4-7-15(13,14)11-8-9(2)5-6-10(11)12/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-butylsulfonyl-1-chloro-4-methylbenzene?
2-butylsulfonyl-1-chloro-4-methylbenzene has a molecular weight of 246.76 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonyl-1-chloro-4-methylbenzene is sourced from PubChem (CID 159505087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).