[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate

C16H14F3NO5S2 — CID 135051801

IUPAC[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
SMILESC=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO5S2/c1-3-13-14(20-26(21,22)12-9-7-11(2)8-10-12)5-4-6-15(13)25-27(23,24)16(17,18)19/h3-10,20H,1H2,2H3
InChIKeyWBNQTNCNAUQJHH-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.67
Rot. Bonds6

About [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate

[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate (PubChem CID 135051801) has the molecular formula C16H14F3NO5S2 and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
PubChem CID135051801
Molecular FormulaC16H14F3NO5S2
Molecular Weight421.42 g/mol
Exact Mass421.03
IUPAC Name[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate
SMILESC=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO5S2/c1-3-13-14(20-26(21,22)12-9-7-11(2)8-10-12)5-4-6-15(13)25-27(23,24)16(17,18)19/h3-10,20H,1H2,2H3
InChIKeyWBNQTNCNAUQJHH-UHFFFAOYSA-N
XLogP3.67
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate (CID 135051801) is [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate is C=Cc1c(NS(=O)(=O)c2ccc(C)cc2)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is WBNQTNCNAUQJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S2/c1-3-13-14(20-26(21,22)12-9-7-11(2)8-10-12)5-4-6-15(13)25-27(23,24)16(17,18)19/h3-10,20H,1H2,2H3.
What are the key properties of [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate?
[2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 421.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethenyl-3-[(4-methylphenyl)sulfonylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135051801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).