3-chlorosulfonyl-4-methoxybenzoic acid

C8H7ClO5S — CID 3854888

IUPAC3-chlorosulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H7ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)
InChIKeyOWBBPHXIAFVUMO-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.32
Rot. Bonds3

About 3-chlorosulfonyl-4-methoxybenzoic acid

3-chlorosulfonyl-4-methoxybenzoic acid (PubChem CID 3854888) has the molecular formula C8H7ClO5S and a molecular weight of 250.66 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-methoxybenzoic acid
PubChem CID3854888
Molecular FormulaC8H7ClO5S
Molecular Weight250.66 g/mol
Exact Mass249.97
IUPAC Name3-chlorosulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H7ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)
InChIKeyOWBBPHXIAFVUMO-UHFFFAOYSA-N
XLogP1.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-methoxybenzoic acid (CID 3854888) is 3-chlorosulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-4-methoxybenzoic acid?
The InChIKey is OWBBPHXIAFVUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11).
What are the key properties of 3-chlorosulfonyl-4-methoxybenzoic acid?
3-chlorosulfonyl-4-methoxybenzoic acid has a molecular weight of 250.66 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 3854888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).