4-chloro-2-methylsulfonyloxybenzoic acid

C8H7ClO5S — CID 18977944

IUPAC4-chloro-2-methylsulfonyloxybenzoic acid
SMILESCS(=O)(=O)Oc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H7ClO5S/c1-15(12,13)14-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyOGBMKADBTDQDQT-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.38
Rot. Bonds3

About 4-chloro-2-methylsulfonyloxybenzoic acid

4-chloro-2-methylsulfonyloxybenzoic acid (PubChem CID 18977944) has the molecular formula C8H7ClO5S and a molecular weight of 250.66 g/mol. Its IUPAC name is 4-chloro-2-methylsulfonyloxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-methylsulfonyloxybenzoic acid
PubChem CID18977944
Molecular FormulaC8H7ClO5S
Molecular Weight250.66 g/mol
Exact Mass249.97
IUPAC Name4-chloro-2-methylsulfonyloxybenzoic acid
SMILESCS(=O)(=O)Oc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H7ClO5S/c1-15(12,13)14-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyOGBMKADBTDQDQT-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
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

4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432
4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61379027
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
2-but-3-yn-2-yloxy-4-chlorobenzoic acid
CID 106795143
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzoic acid
CID 63463866
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362
4-chloro-2-(4-iodophenoxy)benzoic acid
CID 63514896
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfonyloxybenzoic acid?
The IUPAC name of 4-chloro-2-methylsulfonyloxybenzoic acid (CID 18977944) is 4-chloro-2-methylsulfonyloxybenzoic acid.
What is the SMILES notation for 4-chloro-2-methylsulfonyloxybenzoic acid?
The canonical SMILES for 4-chloro-2-methylsulfonyloxybenzoic acid is CS(=O)(=O)Oc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-methylsulfonyloxybenzoic acid?
The InChIKey is OGBMKADBTDQDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO5S/c1-15(12,13)14-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 4-chloro-2-methylsulfonyloxybenzoic acid?
4-chloro-2-methylsulfonyloxybenzoic acid has a molecular weight of 250.66 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfonyloxybenzoic acid is sourced from PubChem (CID 18977944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).