4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid

C17H15NO6S — CID 5350915

IUPAC4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO6S/c1-11-2-3-12(4-9-16(19)20)10-15(11)25(23,24)18-14-7-5-13(6-8-14)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-4+
InChIKeyDNUFZRMOQOOXQF-RUDMXATFSA-N
MW361.38 g/mol
LogP2.59
Rot. Bonds6

About 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid

4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid (PubChem CID 5350915) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid
PubChem CID5350915
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO6S/c1-11-2-3-12(4-9-16(19)20)10-15(11)25(23,24)18-14-7-5-13(6-8-14)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-4+
InChIKeyDNUFZRMOQOOXQF-RUDMXATFSA-N
XLogP2.59
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid (CID 5350915) is 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid?
The InChIKey is DNUFZRMOQOOXQF-RUDMXATFSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-11-2-3-12(4-9-16(19)20)10-15(11)25(23,24)18-14-7-5-13(6-8-14)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-4+.
What are the key properties of 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid?
4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid has a molecular weight of 361.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-carboxyethenyl]-2-methylphenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 5350915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).