2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid

C17H17ClO6S — CID 57136450

IUPAC2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCOOc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClO6S/c1-12-7-8-13(11-15(12)18)25(21,22)10-4-9-23-24-16-6-3-2-5-14(16)17(19)20/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20)
InChIKeyVNQIZCPKTLEWGB-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.52
Rot. Bonds8

About 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid

2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid (PubChem CID 57136450) has the molecular formula C17H17ClO6S and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid
PubChem CID57136450
Molecular FormulaC17H17ClO6S
Molecular Weight384.84 g/mol
Exact Mass384.04
IUPAC Name2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCOOc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClO6S/c1-12-7-8-13(11-15(12)18)25(21,22)10-4-9-23-24-16-6-3-2-5-14(16)17(19)20/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20)
InChIKeyVNQIZCPKTLEWGB-UHFFFAOYSA-N
XLogP3.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methylphenyl)sulfonylpropanoic acid
CID 54072627
2-[5-(benzenesulfonyl)-3-oxopentyl]peroxybenzoic acid
CID 57043452
2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid (CID 57136450) is 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid is Cc1ccc(S(=O)(=O)CCCOOc2ccccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid?
The InChIKey is VNQIZCPKTLEWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO6S/c1-12-7-8-13(11-15(12)18)25(21,22)10-4-9-23-24-16-6-3-2-5-14(16)17(19)20/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid?
2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid has a molecular weight of 384.84 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)sulfonylpropylperoxy]benzoic acid is sourced from PubChem (CID 57136450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).