(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid

C13H16FNO4S2 — CID 116529913

IUPAC(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCSCCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H16FNO4S2/c1-20-8-2-7-15-21(18,19)12-5-3-10(9-11(12)14)4-6-13(16)17/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)/b6-4+
InChIKeyGZGODNSXCPXGQO-GQCTYLIASA-N
MW333.41 g/mol
LogP1.95
Rot. Bonds8

About (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 116529913) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID116529913
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCSCCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H16FNO4S2/c1-20-8-2-7-15-21(18,19)12-5-3-10(9-11(12)14)4-6-13(16)17/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)/b6-4+
InChIKeyGZGODNSXCPXGQO-GQCTYLIASA-N
XLogP1.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
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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Related Compounds

(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
(E)-3-[3-fluoro-4-[(2-methylcyclopropyl)methylsulfamoyl]phenyl]prop-2-enoic acid
CID 116529925
3-[4-fluoro-3-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996669
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid (CID 116529913) is (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid is CSCCCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is GZGODNSXCPXGQO-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-20-8-2-7-15-21(18,19)12-5-3-10(9-11(12)14)4-6-13(16)17/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 333.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 116529913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).