6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H9ClO4S — CID 87402205

IUPAC6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(S(=O)(=O)Cl)C=CC=CC1C(=O)O
InChIInChI=1S/C8H9ClO4S/c1-8(14(9,12)13)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11)
InChIKeyRCRPSVKAOYGXSF-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.14
Rot. Bonds2

About 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87402205) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87402205
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(S(=O)(=O)Cl)C=CC=CC1C(=O)O
InChIInChI=1S/C8H9ClO4S/c1-8(14(9,12)13)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11)
InChIKeyRCRPSVKAOYGXSF-UHFFFAOYSA-N
XLogP1.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 87402205) is 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(S(=O)(=O)Cl)C=CC=CC1C(=O)O.
What is the InChIKey of 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RCRPSVKAOYGXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c1-8(14(9,12)13)5-3-2-4-6(8)7(10)11/h2-6H,1H3,(H,10,11).
What are the key properties of 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 236.68 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorosulfonyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87402205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).