2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid

C11H13F2NO4S — CID 142704998

IUPAC2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid
SMILESCCC(F)(F)N(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-3-11(12,13)14(2)19(17,18)9-7-5-4-6-8(9)10(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyDIXMVAIPIOSDFB-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.01
Rot. Bonds5

About 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid

2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid (PubChem CID 142704998) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid
PubChem CID142704998
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid
SMILESCCC(F)(F)N(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-3-11(12,13)14(2)19(17,18)9-7-5-4-6-8(9)10(15)16/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyDIXMVAIPIOSDFB-UHFFFAOYSA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 79390718
2-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 18615557
2-[methoxy(methyl)sulfamoyl]benzoic acid
CID 13140209
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 60951844
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63955952
2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
2-[cycloheptyl(methyl)sulfamoyl]benzoic acid
CID 43613846
2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 63742981
2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid
CID 81059803

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid (CID 142704998) is 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid is CCC(F)(F)N(C)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is DIXMVAIPIOSDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-3-11(12,13)14(2)19(17,18)9-7-5-4-6-8(9)10(15)16/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid?
2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoropropyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 142704998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).