2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid

C8H10F7NO4S — CID 58901138

IUPAC2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F7NO4S/c1-16(4-5(17)18)21(19,20)3-2-6(9,7(10,11)12)8(13,14)15/h2-4H2,1H3,(H,17,18)
InChIKeyNUCQSRIVCPJJBC-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.56
Rot. Bonds6

About 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid

2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid (PubChem CID 58901138) has the molecular formula C8H10F7NO4S and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid
PubChem CID58901138
Molecular FormulaC8H10F7NO4S
Molecular Weight349.22 g/mol
Exact Mass349.02
IUPAC Name2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F7NO4S/c1-16(4-5(17)18)21(19,20)3-2-6(9,7(10,11)12)8(13,14)15/h2-4H2,1H3,(H,17,18)
InChIKeyNUCQSRIVCPJJBC-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid (CID 58901138) is 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid?
The InChIKey is NUCQSRIVCPJJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F7NO4S/c1-16(4-5(17)18)21(19,20)3-2-6(9,7(10,11)12)8(13,14)15/h2-4H2,1H3,(H,17,18).
What are the key properties of 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid?
2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid has a molecular weight of 349.22 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetic acid is sourced from PubChem (CID 58901138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).