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

C13H15NO6S — CID 2129501

IUPAC4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C13H15NO6S/c15-12(16)2-1-9-14-21(19,20)11-6-3-10(4-7-11)5-8-13(17)18/h3-8,14H,1-2,9H2,(H,15,16)(H,17,18)/b8-5+
InChIKeyWKESSBBKIXEBHV-VMPITWQZSA-N
MW313.33 g/mol
LogP0.93
Rot. Bonds8

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

4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 2129501) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID2129501
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C13H15NO6S/c15-12(16)2-1-9-14-21(19,20)11-6-3-10(4-7-11)5-8-13(17)18/h3-8,14H,1-2,9H2,(H,15,16)(H,17,18)/b8-5+
InChIKeyWKESSBBKIXEBHV-VMPITWQZSA-N
XLogP0.93
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid (CID 2129501) is 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is WKESSBBKIXEBHV-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-12(16)2-1-9-14-21(19,20)11-6-3-10(4-7-11)5-8-13(17)18/h3-8,14H,1-2,9H2,(H,15,16)(H,17,18)/b8-5+.
What are the key properties of 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid?
4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 313.33 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 2129501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).