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

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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).