1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide

C4H6F3NO2S — CID 58819198

IUPAC1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide
SMILESC=CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO2S/c1-2-3-8-11(9,10)4(5,6)7/h2,8H,1,3H2
InChIKeyVCQQWOHJQZIBNT-UHFFFAOYSA-N
MW189.16 g/mol
LogP0.61
Rot. Bonds3

About 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide

1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide (PubChem CID 58819198) has the molecular formula C4H6F3NO2S and a molecular weight of 189.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide
PubChem CID58819198
Molecular FormulaC4H6F3NO2S
Molecular Weight189.16 g/mol
Exact Mass189.01
IUPAC Name1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide
SMILESC=CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO2S/c1-2-3-8-11(9,10)4(5,6)7/h2,8H,1,3H2
InChIKeyVCQQWOHJQZIBNT-UHFFFAOYSA-N
XLogP0.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide (CID 58819198) is 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide is C=CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide?
The InChIKey is VCQQWOHJQZIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO2S/c1-2-3-8-11(9,10)4(5,6)7/h2,8H,1,3H2.
What are the key properties of 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide?
1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide has a molecular weight of 189.16 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 58819198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).