6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid

C14H19NO4S — CID 2063494

IUPAC6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H19NO4S/c16-14(17)9-5-2-6-11-15-20(18,19)12-10-13-7-3-1-4-8-13/h1,3-4,7-8,10,12,15H,2,5-6,9,11H2,(H,16,17)/b12-10+
InChIKeyDOCOYOQDXZNCEI-ZRDIBKRKSA-N
MW297.38 g/mol
LogP2.22
Rot. Bonds9

About 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid

6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid (PubChem CID 2063494) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid
PubChem CID2063494
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H19NO4S/c16-14(17)9-5-2-6-11-15-20(18,19)12-10-13-7-3-1-4-8-13/h1,3-4,7-8,10,12,15H,2,5-6,9,11H2,(H,16,17)/b12-10+
InChIKeyDOCOYOQDXZNCEI-ZRDIBKRKSA-N
XLogP2.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid?
The IUPAC name of 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid (CID 2063494) is 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid is O=C(O)CCCCCNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid?
The InChIKey is DOCOYOQDXZNCEI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(17)9-5-2-6-11-15-20(18,19)12-10-13-7-3-1-4-8-13/h1,3-4,7-8,10,12,15H,2,5-6,9,11H2,(H,16,17)/b12-10+.
What are the key properties of 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid?
6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-2-phenylethenyl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 2063494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).