2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene

C16H17ClO2S — CID 174362498

IUPAC2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene
SMILESCCc1ccc(S(=O)(=O)CC)cc1.Clc1ccc2cc1-2
InChIInChI=1S/C10H14O2S.C6H3Cl/c1-3-9-5-7-10(8-6-9)13(11,12)4-2;7-6-2-1-4-3-5(4)6/h5-8H,3-4H2,1-2H3;1-3H
InChIKeyJTVCNGJLIDZZNF-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.36
Rot. Bonds3

About 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene

2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene (PubChem CID 174362498) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene
PubChem CID174362498
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene
SMILESCCc1ccc(S(=O)(=O)CC)cc1.Clc1ccc2cc1-2
InChIInChI=1S/C10H14O2S.C6H3Cl/c1-3-9-5-7-10(8-6-9)13(11,12)4-2;7-6-2-1-4-3-5(4)6/h5-8H,3-4H2,1-2H3;1-3H
InChIKeyJTVCNGJLIDZZNF-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene 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

5-(4-Chloro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10760894
1-Chloro-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9927594
1-[2-(3-Chloro-4-fluorophenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10784091
1-[4,4-Dimethyl-2-(4-methylsulfonylphenyl)-1-cyclopentenyl]-4-chlorobenzene
CID 10155469
5-(3-Chloro-4-fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10177578
5-(2,4-Dichloro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10620570
1-chloro-4-{(E)-2-[4-(methylsulfonyl)phenyl]-2-phenylvinyl}benzene
CID 44388916
Rac-1-(4-tert-butylphenylsulfonyl)-2-chlorobenzene
CID 52949552
1-Chloro-2-{[(4-methylphenyl)sulfonyl]methyl}benzene
CID 958558
(E)-1-Chloro-4-(2-tosylvinyl)benzene
CID 10979228
1-Chloro-4-(4-methylbenzene-1-sulfonyl)benzene
CID 286219
1-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4-methylsulfonylbenzene
CID 76330900

Frequently Asked Questions

What is the IUPAC name of 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene?
The IUPAC name of 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene (CID 174362498) is 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene.
What is the SMILES notation for 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene?
The canonical SMILES for 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene is CCc1ccc(S(=O)(=O)CC)cc1.Clc1ccc2cc1-2.
What is the InChIKey of 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene?
The InChIKey is JTVCNGJLIDZZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S.C6H3Cl/c1-3-9-5-7-10(8-6-9)13(11,12)4-2;7-6-2-1-4-3-5(4)6/h5-8H,3-4H2,1-2H3;1-3H.
What are the key properties of 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene?
2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene has a molecular weight of 308.83 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[3.1.0]hexa-1,3,5-triene;1-ethyl-4-ethylsulfonylbenzene is sourced from PubChem (CID 174362498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).