1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid

C12H12F3NO4S — CID 115914222

IUPAC1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)CC1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-16-21(19,20)9-3-1-8(2-4-9)11(5-6-11)10(17)18/h1-4,16H,5-7H2,(H,17,18)
InChIKeyDNLYOUGIWSEDPS-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.64
Rot. Bonds5

About 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115914222) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID115914222
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)CC1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-16-21(19,20)9-3-1-8(2-4-9)11(5-6-11)10(17)18/h1-4,16H,5-7H2,(H,17,18)
InChIKeyDNLYOUGIWSEDPS-UHFFFAOYSA-N
XLogP1.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
3-[4-(ethylsulfamoyl)phenyl]propanoic Acid
CID 2223404
2-[4-(Ethylsulfamoyl)phenyl]acetic acid
CID 24267854
2-(4-Sulfamoylphenyl)propanoic acid
CID 67587218
3-{4-[(Isobutylamino)sulfonyl]phenyl}propanoic acid
CID 969637
1-(4-(Chlorosulfonyl)phenyl)cyclopropane-1-carboxylic acid
CID 22504886
2-(4-(Dimethylsulfamoyl)phenyl)propanoic acid
CID 61780162
4-[(2,2,2-Trifluoroethyl)sulfamoyl]benzoic acid
CID 4737406
2-[4-[[1-[[[4-(Trifluoromethyl)phenyl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
CID 18999595
2-[4-[[1-[[[3-(Trifluoromethyl)phenyl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
CID 18999679
2-[4-[2-[[4-(Trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]acetic acid
CID 19805549
2-[3-[3-[[4-(Trifluoromethyl)phenyl]sulfonylamino]propyl]phenyl]acetic acid
CID 19805565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid (CID 115914222) is 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DNLYOUGIWSEDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)7-16-21(19,20)9-3-1-8(2-4-9)11(5-6-11)10(17)18/h1-4,16H,5-7H2,(H,17,18).
What are the key properties of 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115914222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).