(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid

C20H26FNO4S — CID 18797931

IUPAC(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CCCC(NS(=O)(=O)/C=C/c2cccc(F)c2)C1
InChIInChI=1S/C20H26FNO4S/c21-18-9-4-7-17(14-18)12-13-27(25,26)22-19-10-5-8-16(15-19)6-2-1-3-11-20(23)24/h2,4,6-7,9,12-14,16,19,22H,1,3,5,8,10-11,15H2,(H,23,24)/b6-2+,13-12+
InChIKeyVOUTYPJMMZZMPW-XMCSICJBSA-N
MW395.50 g/mol
LogP4.09
Rot. Bonds9

About (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid

(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid (PubChem CID 18797931) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid
PubChem CID18797931
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Name(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C/C1CCCC(NS(=O)(=O)/C=C/c2cccc(F)c2)C1
InChIInChI=1S/C20H26FNO4S/c21-18-9-4-7-17(14-18)12-13-27(25,26)22-19-10-5-8-16(15-19)6-2-1-3-11-20(23)24/h2,4,6-7,9,12-14,16,19,22H,1,3,5,8,10-11,15H2,(H,23,24)/b6-2+,13-12+
InChIKeyVOUTYPJMMZZMPW-XMCSICJBSA-N
XLogP4.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid (CID 18797931) is (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid is O=C(O)CCC/C=C/C1CCCC(NS(=O)(=O)/C=C/c2cccc(F)c2)C1.
What is the InChIKey of (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid?
The InChIKey is VOUTYPJMMZZMPW-XMCSICJBSA-N. The full InChI is InChI=1S/C20H26FNO4S/c21-18-9-4-7-17(14-18)12-13-27(25,26)22-19-10-5-8-16(15-19)6-2-1-3-11-20(23)24/h2,4,6-7,9,12-14,16,19,22H,1,3,5,8,10-11,15H2,(H,23,24)/b6-2+,13-12+.
What are the key properties of (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid?
(E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hex-5-enoic acid is sourced from PubChem (CID 18797931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).