[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane

C14H13F3O4S2 — CID 130176801

IUPAC[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
SMILESCOc1ccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc1.S
InChIInChI=1S/C14H11F3O4S.H2S/c1-20-11-8-6-10(7-9-11)12-4-2-3-5-13(12)21-22(18,19)14(15,16)17;/h2-9H,1H3;1H2
InChIKeyWCXWJAUNKBVKLC-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.70
Rot. Bonds4

About [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane

[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane (PubChem CID 130176801) has the molecular formula C14H13F3O4S2 and a molecular weight of 366.38 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
PubChem CID130176801
Molecular FormulaC14H13F3O4S2
Molecular Weight366.38 g/mol
Exact Mass366.02
IUPAC Name[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
SMILESCOc1ccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc1.S
InChIInChI=1S/C14H11F3O4S.H2S/c1-20-11-8-6-10(7-9-11)12-4-2-3-5-13(12)21-22(18,19)14(15,16)17;/h2-9H,1H3;1H2
InChIKeyWCXWJAUNKBVKLC-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
CID 23538226
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
1-methoxy-4-[2-(trichloromethyl)phenyl]benzene;trifluoromethanesulfonic acid
CID 160642403
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenol;[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl] trifluoromethanesulfonate
CID 167591482

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane?
The IUPAC name of [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane (CID 130176801) is [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane.
What is the SMILES notation for [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane?
The canonical SMILES for [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane is COc1ccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)cc1.S.
What is the InChIKey of [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane?
The InChIKey is WCXWJAUNKBVKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4S.H2S/c1-20-11-8-6-10(7-9-11)12-4-2-3-5-13(12)21-22(18,19)14(15,16)17;/h2-9H,1H3;1H2.
What are the key properties of [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane?
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane has a molecular weight of 366.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane is sourced from PubChem (CID 130176801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).