4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid

C12H14FNO4S2 — CID 106426830

IUPAC4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
SMILESC=CCSCCNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4S2/c1-2-6-19-7-5-14-20(17,18)11-8-9(12(15)16)3-4-10(11)13/h2-4,8,14H,1,5-7H2,(H,15,16)
InChIKeyFMOXMPIGKUNYHU-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.72
Rot. Bonds8

About 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid

4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid (PubChem CID 106426830) has the molecular formula C12H14FNO4S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
PubChem CID106426830
Molecular FormulaC12H14FNO4S2
Molecular Weight319.38 g/mol
Exact Mass319.03
IUPAC Name4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
SMILESC=CCSCCNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4S2/c1-2-6-19-7-5-14-20(17,18)11-8-9(12(15)16)3-4-10(11)13/h2-4,8,14H,1,5-7H2,(H,15,16)
InChIKeyFMOXMPIGKUNYHU-UHFFFAOYSA-N
XLogP1.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride
CID 106428409
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
3-fluoro-N-(2-prop-2-enylsulfanylethyl)pyridine-2-sulfonamide
CID 106427299
4-fluoro-N-prop-2-enyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47162107
3-[2-(2-chloro-6-fluorophenyl)ethylsulfamoyl]-4-fluorobenzoic acid
CID 9160242

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid (CID 106426830) is 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid is C=CCSCCNS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
The InChIKey is FMOXMPIGKUNYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S2/c1-2-6-19-7-5-14-20(17,18)11-8-9(12(15)16)3-4-10(11)13/h2-4,8,14H,1,5-7H2,(H,15,16).
What are the key properties of 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid?
4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 106426830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).