3-chloro-4-chlorosulfonylbenzoic acid

C7H4Cl2O4S — CID 54595769

IUPAC3-chloro-4-chlorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl2O4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKeyXHFNLMKGUSRXQF-UHFFFAOYSA-N
MW255.08 g/mol
LogP1.97
Rot. Bonds2

About 3-chloro-4-chlorosulfonylbenzoic acid

3-chloro-4-chlorosulfonylbenzoic acid (PubChem CID 54595769) has the molecular formula C7H4Cl2O4S and a molecular weight of 255.08 g/mol. Its IUPAC name is 3-chloro-4-chlorosulfonylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-chlorosulfonylbenzoic acid
PubChem CID54595769
Molecular FormulaC7H4Cl2O4S
Molecular Weight255.08 g/mol
Exact Mass253.92
IUPAC Name3-chloro-4-chlorosulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl2O4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKeyXHFNLMKGUSRXQF-UHFFFAOYSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-chlorosulfonylbenzoic acid?
The IUPAC name of 3-chloro-4-chlorosulfonylbenzoic acid (CID 54595769) is 3-chloro-4-chlorosulfonylbenzoic acid.
What is the SMILES notation for 3-chloro-4-chlorosulfonylbenzoic acid?
The canonical SMILES for 3-chloro-4-chlorosulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-chlorosulfonylbenzoic acid?
The InChIKey is XHFNLMKGUSRXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11).
What are the key properties of 3-chloro-4-chlorosulfonylbenzoic acid?
3-chloro-4-chlorosulfonylbenzoic acid has a molecular weight of 255.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-chlorosulfonylbenzoic acid is sourced from PubChem (CID 54595769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).