3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid

C16H13NO6S — CID 673258

IUPAC3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H13NO6S/c18-15(19)9-6-11-4-7-14(8-5-11)24(22,23)17-13-3-1-2-12(10-13)16(20)21/h1-10,17H,(H,18,19)(H,20,21)/b9-6+
InChIKeyNLQPLVHOMRWENT-RMKNXTFCSA-N
MW347.35 g/mol
LogP2.28
Rot. Bonds6

About 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid

3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 673258) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid
PubChem CID673258
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H13NO6S/c18-15(19)9-6-11-4-7-14(8-5-11)24(22,23)17-13-3-1-2-12(10-13)16(20)21/h1-10,17H,(H,18,19)(H,20,21)/b9-6+
InChIKeyNLQPLVHOMRWENT-RMKNXTFCSA-N
XLogP2.28
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.28
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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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 164991541
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
(E)-3-[4-[(3-pyrazin-2-yloxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 39836222
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
4-[(3-hydroxyphenyl)sulfamoyl]benzoic acid
CID 25035947

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid (CID 673258) is 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is NLQPLVHOMRWENT-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13NO6S/c18-15(19)9-6-11-4-7-14(8-5-11)24(22,23)17-13-3-1-2-12(10-13)16(20)21/h1-10,17H,(H,18,19)(H,20,21)/b9-6+.
What are the key properties of 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid?
3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 347.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 673258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).