2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid

C12H14FNO4S2 — CID 107266428

IUPAC2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
SMILESCSC1(CNS(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H14FNO4S2/c1-19-12(4-5-12)7-14-20(17,18)8-2-3-10(13)9(6-8)11(15)16/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyIMTMJHKNYWBQCQ-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.70
Rot. Bonds6

About 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid

2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid (PubChem CID 107266428) has the molecular formula C12H14FNO4S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
PubChem CID107266428
Molecular FormulaC12H14FNO4S2
Molecular Weight319.38 g/mol
Exact Mass319.03
IUPAC Name2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
SMILESCSC1(CNS(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1
InChIInChI=1S/C12H14FNO4S2/c1-19-12(4-5-12)7-14-20(17,18)8-2-3-10(13)9(6-8)11(15)16/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyIMTMJHKNYWBQCQ-UHFFFAOYSA-N
XLogP1.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654829
4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]benzoic acid
CID 107266400
2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
CID 107266448
5-(2-cyclopropylpropylsulfamoyl)-2-fluorobenzoic acid
CID 115591315
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289
2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002246
3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107270998
4-hydroxy-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 114116819
5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]furan-2-carboxylic acid
CID 114115798
6-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]pyridine-3-sulfonamide
CID 107271026
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid (CID 107266428) is 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid is CSC1(CNS(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
The InChIKey is IMTMJHKNYWBQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S2/c1-19-12(4-5-12)7-14-20(17,18)8-2-3-10(13)9(6-8)11(15)16/h2-3,6,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid?
2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107266428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).