6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid

C14H20FNO6S2 — CID 66841199

IUPAC6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid
SMILESCCCS(=O)(=O)CCCN(c1ccc(F)c(C(=O)O)c1C)S(=O)O
InChIInChI=1S/C14H20FNO6S2/c1-3-8-24(21,22)9-4-7-16(23(19)20)12-6-5-11(15)13(10(12)2)14(17)18/h5-6H,3-4,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGJYKFYFPMYBRAW-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.99
Rot. Bonds9

About 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid

6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid (PubChem CID 66841199) has the molecular formula C14H20FNO6S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid
PubChem CID66841199
Molecular FormulaC14H20FNO6S2
Molecular Weight381.45 g/mol
Exact Mass381.07
IUPAC Name6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid
SMILESCCCS(=O)(=O)CCCN(c1ccc(F)c(C(=O)O)c1C)S(=O)O
InChIInChI=1S/C14H20FNO6S2/c1-3-8-24(21,22)9-4-7-16(23(19)20)12-6-5-11(15)13(10(12)2)14(17)18/h5-6H,3-4,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGJYKFYFPMYBRAW-UHFFFAOYSA-N
XLogP1.99
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-1-[hexadecyl(sulfino)amino]benzene
CID 174372553
2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
CID 68726268
3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
CID 91565032
3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 123294885
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261
2-carbonochloridoyl-1-chloro-3-fluoro-4-[propyl(sulfino)amino]benzene
CID 91571740
3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 162221178
2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene
CID 175202534
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
CID 114525754
2,5-difluoro-1-methoxycarbonyl-3-[3-propylsulfonylpropyl(sulfinato)amino]benzene
CID 66841112
2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride
CID 158138968
3-butyl-6-(4-fluoro-N-sulfinoanilino)-2-methylbenzoic acid
CID 91174208

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid?
The IUPAC name of 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid (CID 66841199) is 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid.
What is the SMILES notation for 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid?
The canonical SMILES for 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid is CCCS(=O)(=O)CCCN(c1ccc(F)c(C(=O)O)c1C)S(=O)O.
What is the InChIKey of 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid?
The InChIKey is GJYKFYFPMYBRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO6S2/c1-3-8-24(21,22)9-4-7-16(23(19)20)12-6-5-11(15)13(10(12)2)14(17)18/h5-6H,3-4,7-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid?
6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid has a molecular weight of 381.45 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid is sourced from PubChem (CID 66841199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).