(3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene

C13H17ClO2S — CID 13200831

IUPAC(3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene
SMILESCCC(Cl)(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17ClO2S/c1-4-13(14,10-11(2)3)17(15,16)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3
InChIKeyCGOKOQVZGDYPQC-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.77
Rot. Bonds4

About (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene

(3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene (PubChem CID 13200831) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene.

Molecular Properties

Compound Name(3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene
PubChem CID13200831
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name(3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene
SMILESCCC(Cl)(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17ClO2S/c1-4-13(14,10-11(2)3)17(15,16)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3
InChIKeyCGOKOQVZGDYPQC-UHFFFAOYSA-N
XLogP3.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene 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

(2S)-3-(benzenesulfonyl)-3-chloro-2-(difluoroamino)-2-fluoropentanoic acid
CID 88925679
benzene;tribromomethylsulfonylbenzene
CID 70302042
ethane;trifluoromethylsulfonylbenzene
CID 144556552
[(6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]sulfonylbenzene
CID 141048309
[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene
CID 16744218
triiodomethylsulfonylbenzene
CID 22887646
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
1-amino-2-(benzenesulfonyl)-3,3-dimethylbutan-2-ol
CID 54149035
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
but-2-en-2-ylsulfonylbenzene
CID 85377514
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene?
The IUPAC name of (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene (CID 13200831) is (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene.
What is the SMILES notation for (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene?
The canonical SMILES for (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene is CCC(Cl)(C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene?
The InChIKey is CGOKOQVZGDYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-4-13(14,10-11(2)3)17(15,16)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3.
What are the key properties of (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene?
(3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene has a molecular weight of 272.80 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylhex-4-en-3-yl)sulfonylbenzene is sourced from PubChem (CID 13200831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).