4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid

C8H6Cl2O5S — CID 10517227

IUPAC4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C8H6Cl2O5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyKGGQSUTYQMJRNQ-UHFFFAOYSA-N
MW285.10 g/mol
LogP1.97
Rot. Bonds3

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

4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid (PubChem CID 10517227) has the molecular formula C8H6Cl2O5S and a molecular weight of 285.10 g/mol. Its IUPAC name is 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
PubChem CID10517227
Molecular FormulaC8H6Cl2O5S
Molecular Weight285.10 g/mol
Exact Mass283.93
IUPAC Name4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O
InChIInChI=1S/C8H6Cl2O5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyKGGQSUTYQMJRNQ-UHFFFAOYSA-N
XLogP1.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chlorosulfonyl-2,4-dimethoxybenzoic acid
CID 16771362
5-chloro-4-chlorosulfonyl-2-methoxybenzoyl chloride
CID 116739971
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
5-chloro-2-methoxy-4-[methoxy(methyl)sulfamoyl]benzoic acid
CID 146108647
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
5-chloro-2-methoxy-4-propan-2-yloxybenzoic acid
CID 54184190
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
4-chloro-5-chlorosulfonyl-2-ethynylbenzoic acid
CID 22101440
5-chloro-2-methoxy-4-(propan-2-ylsulfonylamino)benzoic acid
CID 60860077
4-chloro-5-fluorosulfonyl-2-trimethylsilyloxybenzoic acid
CID 167730264
5-(azepan-1-ylsulfonyl)-2,4-dimethoxybenzoic acid
CID 20505968
propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
CID 65398639

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid?
The IUPAC name of 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid (CID 10517227) is 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid is COc1cc(Cl)c(S(=O)(=O)Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid?
The InChIKey is KGGQSUTYQMJRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid?
4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid has a molecular weight of 285.10 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-chlorosulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 10517227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).