4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid

C14H11ClO5S — CID 45413640

IUPAC4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
SMILESCc1ccccc1OS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H11ClO5S/c1-9-4-2-3-5-12(9)20-21(18,19)13-8-10(14(16)17)6-7-11(13)15/h2-8H,1H3,(H,16,17)
InChIKeyIRZZINMXSHYERZ-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.11
Rot. Bonds4

About 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid

4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid (PubChem CID 45413640) has the molecular formula C14H11ClO5S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
PubChem CID45413640
Molecular FormulaC14H11ClO5S
Molecular Weight326.76 g/mol
Exact Mass326.00
IUPAC Name4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
SMILESCc1ccccc1OS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H11ClO5S/c1-9-4-2-3-5-12(9)20-21(18,19)13-8-10(14(16)17)6-7-11(13)15/h2-8H,1H3,(H,16,17)
InChIKeyIRZZINMXSHYERZ-UHFFFAOYSA-N
XLogP3.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434633
(2-amino-3-methylphenyl) 2-chlorobenzenesulfonate
CID 21069391
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
4-chloro-3-[(4-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 63327821
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
CID 9115345
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid (CID 45413640) is 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid is Cc1ccccc1OS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid?
The InChIKey is IRZZINMXSHYERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO5S/c1-9-4-2-3-5-12(9)20-21(18,19)13-8-10(14(16)17)6-7-11(13)15/h2-8H,1H3,(H,16,17).
What are the key properties of 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid?
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid has a molecular weight of 326.76 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid is sourced from PubChem (CID 45413640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).