2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid

C14H13NO5S — CID 15210078

IUPAC2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)ONc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO5S/c1-10-6-8-11(9-7-10)21(18,19)20-15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyDQODWOIWVFLRHD-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.43
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid

2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid (PubChem CID 15210078) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
PubChem CID15210078
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)ONc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO5S/c1-10-6-8-11(9-7-10)21(18,19)20-15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKeyDQODWOIWVFLRHD-UHFFFAOYSA-N
XLogP2.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
2-[[5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378599
CID 172832432
CID 172832432
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
phthalic acid;toluene
CID 174855044
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
2-[(4-methylphenyl)sulfonylamino]sulfanylbenzoic acid
CID 170908732
2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid
CID 163642514
CID 170843062
CID 170843062
2-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1356310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid (CID 15210078) is 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid is Cc1ccc(S(=O)(=O)ONc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid?
The InChIKey is DQODWOIWVFLRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-10-6-8-11(9-7-10)21(18,19)20-15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17).
What are the key properties of 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid?
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid has a molecular weight of 307.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid is sourced from PubChem (CID 15210078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).