3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

C10H18F3NO4S — CID 60952311

IUPAC3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-3-8(4-2)14(7-10(11,12)13)19(17,18)6-5-9(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyWGRRBBWSUOHWSI-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.84
Rot. Bonds8

About 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (PubChem CID 60952311) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
PubChem CID60952311
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-3-8(4-2)14(7-10(11,12)13)19(17,18)6-5-9(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyWGRRBBWSUOHWSI-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
4-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011177
2-[Cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55011179
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962
3-[Difluoromethylsulfonyl(propan-2-yl)amino]propanoic acid
CID 60829657
3-[Methyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60891739
2-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60950539

Frequently Asked Questions

What is the IUPAC name of 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (CID 60952311) is 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is CCC(CC)N(CC(F)(F)F)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The InChIKey is WGRRBBWSUOHWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-3-8(4-2)14(7-10(11,12)13)19(17,18)6-5-9(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 60952311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).