3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid

C14H10BrClO6S — CID 134717200

IUPAC3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10BrClO6S/c1-21-12-7-8(14(17)18)6-11(15)13(12)22-23(19,20)10-4-2-9(16)3-5-10/h2-7H,1H3,(H,17,18)
InChIKeyMWVILMCIJRABNN-UHFFFAOYSA-N
MW421.65 g/mol
LogP3.58
Rot. Bonds5

About 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid

3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid (PubChem CID 134717200) has the molecular formula C14H10BrClO6S and a molecular weight of 421.65 g/mol. Its IUPAC name is 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid
PubChem CID134717200
Molecular FormulaC14H10BrClO6S
Molecular Weight421.65 g/mol
Exact Mass419.91
IUPAC Name3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H10BrClO6S/c1-21-12-7-8(14(17)18)6-11(15)13(12)22-23(19,20)10-4-2-9(16)3-5-10/h2-7H,1H3,(H,17,18)
InChIKeyMWVILMCIJRABNN-UHFFFAOYSA-N
XLogP3.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126072572
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
[2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126221604
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126330925
[2,6-dibromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126325574
[2-bromo-6-methoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126095902
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid?
The IUPAC name of 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid (CID 134717200) is 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid?
The canonical SMILES for 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid?
The InChIKey is MWVILMCIJRABNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO6S/c1-21-12-7-8(14(17)18)6-11(15)13(12)22-23(19,20)10-4-2-9(16)3-5-10/h2-7H,1H3,(H,17,18).
What are the key properties of 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid?
3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid has a molecular weight of 421.65 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-methoxybenzoic acid is sourced from PubChem (CID 134717200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).