4-chlorosulfonyl-3-methoxybenzoic acid

C8H7ClO5S — CID 23212393

IUPAC4-chlorosulfonyl-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H7ClO5S/c1-14-6-4-5(8(10)11)2-3-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)
InChIKeyYHHPBNHWAVTPQW-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.32
Rot. Bonds3

About 4-chlorosulfonyl-3-methoxybenzoic acid

4-chlorosulfonyl-3-methoxybenzoic acid (PubChem CID 23212393) has the molecular formula C8H7ClO5S and a molecular weight of 250.66 g/mol. Its IUPAC name is 4-chlorosulfonyl-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-3-methoxybenzoic acid
PubChem CID23212393
Molecular FormulaC8H7ClO5S
Molecular Weight250.66 g/mol
Exact Mass249.97
IUPAC Name4-chlorosulfonyl-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H7ClO5S/c1-14-6-4-5(8(10)11)2-3-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)
InChIKeyYHHPBNHWAVTPQW-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 4-chlorosulfonyl-3-methoxybenzoic acid?
The IUPAC name of 4-chlorosulfonyl-3-methoxybenzoic acid (CID 23212393) is 4-chlorosulfonyl-3-methoxybenzoic acid.
What is the SMILES notation for 4-chlorosulfonyl-3-methoxybenzoic acid?
The canonical SMILES for 4-chlorosulfonyl-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-chlorosulfonyl-3-methoxybenzoic acid?
The InChIKey is YHHPBNHWAVTPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO5S/c1-14-6-4-5(8(10)11)2-3-7(6)15(9,12)13/h2-4H,1H3,(H,10,11).
What are the key properties of 4-chlorosulfonyl-3-methoxybenzoic acid?
4-chlorosulfonyl-3-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 4-chlorosulfonyl-3-methoxybenzoic acid is sourced from PubChem (CID 23212393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).