4-chloro-5-chlorosulfonyl-2-methylbenzoic acid

C8H6Cl2O4S — CID 10754416

IUPAC4-chloro-5-chlorosulfonyl-2-methylbenzoic acid
SMILESCc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C8H6Cl2O4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyCNABRSGUXJZNNA-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.27
Rot. Bonds2

About 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid

4-chloro-5-chlorosulfonyl-2-methylbenzoic acid (PubChem CID 10754416) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.11 g/mol. Its IUPAC name is 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-5-chlorosulfonyl-2-methylbenzoic acid
PubChem CID10754416
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name4-chloro-5-chlorosulfonyl-2-methylbenzoic acid
SMILESCc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C8H6Cl2O4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyCNABRSGUXJZNNA-UHFFFAOYSA-N
XLogP2.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid?
The IUPAC name of 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid (CID 10754416) is 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid?
The canonical SMILES for 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid is Cc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid?
The InChIKey is CNABRSGUXJZNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c1-4-2-6(9)7(15(10,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid?
4-chloro-5-chlorosulfonyl-2-methylbenzoic acid has a molecular weight of 269.11 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-chlorosulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 10754416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).