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

C8H13F4NO4S — CID 87159158

IUPAC2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)CCC(C)(F)C(F)(F)F
InChIInChI=1S/C8H13F4NO4S/c1-7(9,8(10,11)12)3-4-18(16,17)13(2)5-6(14)15/h3-5H2,1-2H3,(H,14,15)
InChIKeyAJIGHUJPTWINGZ-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.01
Rot. Bonds6

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

2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid (PubChem CID 87159158) has the molecular formula C8H13F4NO4S and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid
PubChem CID87159158
Molecular FormulaC8H13F4NO4S
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Name2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)CCC(C)(F)C(F)(F)F
InChIInChI=1S/C8H13F4NO4S/c1-7(9,8(10,11)12)3-4-18(16,17)13(2)5-6(14)15/h3-5H2,1-2H3,(H,14,15)
InChIKeyAJIGHUJPTWINGZ-UHFFFAOYSA-N
XLogP1.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.01
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-methylbutyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid (CID 87159158) is 2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)CCC(C)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid?
The InChIKey is AJIGHUJPTWINGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO4S/c1-7(9,8(10,11)12)3-4-18(16,17)13(2)5-6(14)15/h3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid?
2-[methyl-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfonylamino]acetic acid has a molecular weight of 295.25 g/mol, XLogP of 1.01, 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-methylbutyl)sulfonylamino]acetic acid is sourced from PubChem (CID 87159158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).