5-chlorosulfonyl-2,4-dimethoxybenzoic acid

C9H9ClO6S — CID 16771362

IUPAC5-chlorosulfonyl-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO6S/c1-15-6-4-7(16-2)8(17(10,13)14)3-5(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyFDCPRDKOLWKALM-UHFFFAOYSA-N
MW280.69 g/mol
LogP1.33
Rot. Bonds4

About 5-chlorosulfonyl-2,4-dimethoxybenzoic acid

5-chlorosulfonyl-2,4-dimethoxybenzoic acid (PubChem CID 16771362) has the molecular formula C9H9ClO6S and a molecular weight of 280.69 g/mol. Its IUPAC name is 5-chlorosulfonyl-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2,4-dimethoxybenzoic acid
PubChem CID16771362
Molecular FormulaC9H9ClO6S
Molecular Weight280.69 g/mol
Exact Mass279.98
IUPAC Name5-chlorosulfonyl-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClO6S/c1-15-6-4-7(16-2)8(17(10,13)14)3-5(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyFDCPRDKOLWKALM-UHFFFAOYSA-N
XLogP1.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
CID 10517227
5-(diethylcarbamoyl)-2,4-dimethoxybenzenesulfonyl chloride
CID 65368924
propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
CID 65398639
5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
CID 20505968
2,4-dimethoxy-5-propan-2-ylsulfonylbenzenesulfonyl chloride
CID 13179810
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
5-chloro-2-methoxy-4-[methoxy(methyl)sulfamoyl]benzoic acid
CID 146108647
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-4-chlorosulfonyl-2-methoxybenzoyl chloride
CID 116739971
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2,4-dimethoxybenzoic acid?
The IUPAC name of 5-chlorosulfonyl-2,4-dimethoxybenzoic acid (CID 16771362) is 5-chlorosulfonyl-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-chlorosulfonyl-2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-chlorosulfonyl-2,4-dimethoxybenzoic acid is COc1cc(OC)c(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 5-chlorosulfonyl-2,4-dimethoxybenzoic acid?
The InChIKey is FDCPRDKOLWKALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO6S/c1-15-6-4-7(16-2)8(17(10,13)14)3-5(6)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-chlorosulfonyl-2,4-dimethoxybenzoic acid?
5-chlorosulfonyl-2,4-dimethoxybenzoic acid has a molecular weight of 280.69 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 16771362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).