N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide

C10H10F3NO3S — CID 155054543

IUPACN-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC=Cc1ccc(C(O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3S/c1-2-7-3-5-8(6-4-7)9(15)14-18(16,17)10(11,12)13/h2-6,9,14-15H,1H2
InChIKeyXUSGWNHJSPNLLS-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.76
Rot. Bonds4

About N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide

N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 155054543) has the molecular formula C10H10F3NO3S and a molecular weight of 281.26 g/mol. Its IUPAC name is N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID155054543
Molecular FormulaC10H10F3NO3S
Molecular Weight281.26 g/mol
Exact Mass281.03
IUPAC NameN-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC=Cc1ccc(C(O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3S/c1-2-7-3-5-8(6-4-7)9(15)14-18(16,17)10(11,12)13/h2-6,9,14-15H,1H2
InChIKeyXUSGWNHJSPNLLS-UHFFFAOYSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide (CID 155054543) is N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide is C=Cc1ccc(C(O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XUSGWNHJSPNLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-2-7-3-5-8(6-4-7)9(15)14-18(16,17)10(11,12)13/h2-6,9,14-15H,1H2.
What are the key properties of N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 281.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethenylphenyl)-hydroxymethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 155054543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).