1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide

C6H12F3NO3S — CID 114827627

IUPAC1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide
SMILESCOCC(C)C(C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C6H12F3NO3S/c1-4(3-13-2)5(6(7,8)9)14(10,11)12/h4-5H,3H2,1-2H3,(H2,10,11,12)
InChIKeyZVJDCFHEZONVBF-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.49
Rot. Bonds4

About 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide

1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide (PubChem CID 114827627) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide
PubChem CID114827627
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Name1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide
SMILESCOCC(C)C(C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C6H12F3NO3S/c1-4(3-13-2)5(6(7,8)9)14(10,11)12/h4-5H,3H2,1-2H3,(H2,10,11,12)
InChIKeyZVJDCFHEZONVBF-UHFFFAOYSA-N
XLogP0.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide (CID 114827627) is 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide is COCC(C)C(C(F)(F)F)S(N)(=O)=O.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide?
The InChIKey is ZVJDCFHEZONVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO3S/c1-4(3-13-2)5(6(7,8)9)14(10,11)12/h4-5H,3H2,1-2H3,(H2,10,11,12).
What are the key properties of 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide?
1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide has a molecular weight of 235.23 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxy-3-methylbutane-2-sulfonamide is sourced from PubChem (CID 114827627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).