4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid

C15H14O5S — CID 45314286

IUPAC4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C15H14O5S/c1-10-3-7-13(8-4-10)21(18,19)20-14-9-12(15(16)17)6-5-11(14)2/h3-9H,1-2H3,(H,16,17)
InChIKeyRIKXCDJHTODVKK-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.77
Rot. Bonds4

About 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid

4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 45314286) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID45314286
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C15H14O5S/c1-10-3-7-13(8-4-10)21(18,19)20-14-9-12(15(16)17)6-5-11(14)2/h3-9H,1-2H3,(H,16,17)
InChIKeyRIKXCDJHTODVKK-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
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
CID 9115345
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
indigane;4-methylbenzoic acid
CID 173230327
CID 158355468
CID 158355468
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid
CID 101126034
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid (CID 45314286) is 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid is Cc1ccc(S(=O)(=O)Oc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is RIKXCDJHTODVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-10-3-7-13(8-4-10)21(18,19)20-14-9-12(15(16)17)6-5-11(14)2/h3-9H,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid?
4-methyl-3-(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 4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 45314286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).