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

C14H12O6S — CID 3042420

IUPAC2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H12O6S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15)12(8-10)14(16)17/h2-8,15H,1H3,(H,16,17)
InChIKeySUIZGJQUGIKGRX-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.17
Rot. Bonds4

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

2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 3042420) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID3042420
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H12O6S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15)12(8-10)14(16)17/h2-8,15H,1H3,(H,16,17)
InChIKeySUIZGJQUGIKGRX-UHFFFAOYSA-N
XLogP2.17
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfosalicylic acid dihydrate
CID 2723734
5-Sulfosalicylic acid hydrate
CID 665025
Tributylstannyl 2-hydroxy-5-(((tributylstannyl)oxy)sulfonyl)benzoate
CID 16683085
(2-Acetylphenyl) 4-methylbenzenesulfonate
CID 2817419
Methyl 2-(((4-hydroxyphenyl)sulfonyl)oxy)benzoate
CID 102494927
4-Sulfosalicylic acid
CID 164000
Benzoic acid, 2-hydroxy-5-sulfo-, ion(1-)
CID 3010349
2-(4-Methylphenyl)sulfonyloxybenzoic acid
CID 253143
4-(Chlorosulfonyl)-2-hydroxybenzoic acid
CID 14668531
4-(Fluorosulfonyl)-2-hydroxybenzoic acid
CID 15124193
Methyl 2-[(4-methylbenzenesulfonyl)oxy]benzoate
CID 2081947
3-Methoxy-2-[(phenylsulfonyl)oxy]benzoic acid
CID 290093

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid (CID 3042420) is 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid is Cc1ccc(S(=O)(=O)Oc2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is SUIZGJQUGIKGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15)12(8-10)14(16)17/h2-8,15H,1H3,(H,16,17).
What are the key properties of 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid?
2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 3042420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).