5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid

C15H14O5S — CID 45478765

IUPAC5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C15H14O5S/c1-10-3-6-12(7-4-10)21(18,19)20-14-8-5-11(2)9-13(14)15(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyPAEKJVPSADKIJI-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.77
Rot. Bonds4

About 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid

5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 45478765) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID45478765
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C15H14O5S/c1-10-3-6-12(7-4-10)21(18,19)20-14-8-5-11(2)9-13(14)15(16)17/h3-9H,1-2H3,(H,16,17)
InChIKeyPAEKJVPSADKIJI-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.77
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

3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
2-aminooxy-5-methylbenzoic acid
CID 154678313
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
CID 11273992
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid
CID 123996000
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid (CID 45478765) is 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid is Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2C(=O)O)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is PAEKJVPSADKIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-10-3-6-12(7-4-10)21(18,19)20-14-8-5-11(2)9-13(14)15(16)17/h3-9H,1-2H3,(H,16,17).
What are the key properties of 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid?
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 45478765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).