2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid

C9H13ClO4S — CID 141012055

IUPAC2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid
SMILESCCC1CCCC(C(=O)O)=C1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClO4S/c1-2-6-4-3-5-7(9(11)12)8(6)15(10,13)14/h6H,2-5H2,1H3,(H,11,12)
InChIKeySKFZHUXZPUTUBJ-UHFFFAOYSA-N
MW252.72 g/mol
LogP2.10
Rot. Bonds3

About 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid

2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid (PubChem CID 141012055) has the molecular formula C9H13ClO4S and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid
PubChem CID141012055
Molecular FormulaC9H13ClO4S
Molecular Weight252.72 g/mol
Exact Mass252.02
IUPAC Name2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid
SMILESCCC1CCCC(C(=O)O)=C1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClO4S/c1-2-6-4-3-5-7(9(11)12)8(6)15(10,13)14/h6H,2-5H2,1H3,(H,11,12)
InChIKeySKFZHUXZPUTUBJ-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid (CID 141012055) is 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid is CCC1CCCC(C(=O)O)=C1S(=O)(=O)Cl.
What is the InChIKey of 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid?
The InChIKey is SKFZHUXZPUTUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4S/c1-2-6-4-3-5-7(9(11)12)8(6)15(10,13)14/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid?
2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid has a molecular weight of 252.72 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorosulfonyl-3-ethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 141012055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).