[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate

C16H12F3NO5S — CID 23538286

IUPAC[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILES[C-]#[N+]c1ccc(-c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2OC)cc1
InChIInChI=1S/C16H12F3NO5S/c1-20-11-6-4-10(5-7-11)12-8-14(24-3)15(9-13(12)23-2)25-26(21,22)16(17,18)19/h4-9H,2-3H3
InChIKeyXQEAJDWVBVBAMI-UHFFFAOYSA-N
MW387.34 g/mol
LogP4.15
Rot. Bonds5

About [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate

[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 23538286) has the molecular formula C16H12F3NO5S and a molecular weight of 387.34 g/mol. Its IUPAC name is [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID23538286
Molecular FormulaC16H12F3NO5S
Molecular Weight387.34 g/mol
Exact Mass387.04
IUPAC Name[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILES[C-]#[N+]c1ccc(-c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2OC)cc1
InChIInChI=1S/C16H12F3NO5S/c1-20-11-6-4-10(5-7-11)12-8-14(24-3)15(9-13(12)23-2)25-26(21,22)16(17,18)19/h4-9H,2-3H3
InChIKeyXQEAJDWVBVBAMI-UHFFFAOYSA-N
XLogP4.15
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-Trimethoxy-4''-amino-trans-stilbene
CID 49799657
4-[2-(2,4,5-Trimethoxyphenyl)ethyl]aniline
CID 172460117
[5-[4-(Dimethylamino)phenyl]-2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenyl] methanesulfonate
CID 21049268
[5-[4-(Dimethylamino)phenyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-dimethoxyphenyl] methanesulfonate
CID 21049276
[2,5-Dimethoxy-4-(4-nitrophenyl)phenyl] trifluoromethanesulfonate
CID 23538227
[4-[4-(4-Amino-3-fluorophenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538908
[5-[4-(4-Amino-3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538998
trifluoromethyl N-[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl]methanimidate
CID 23539395
trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate
CID 23539432
trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl]methanimidate
CID 23539437
[4-[3-Fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate
CID 23539483
1-(2-Fluoro-4-nitrophenyl)-2,3,4-trimethoxybenzene
CID 57247733

Frequently Asked Questions

What is the IUPAC name of [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate (CID 23538286) is [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate is [C-]#[N+]c1ccc(-c2cc(OC)c(OS(=O)(=O)C(F)(F)F)cc2OC)cc1.
What is the InChIKey of [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is XQEAJDWVBVBAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5S/c1-20-11-6-4-10(5-7-11)12-8-14(24-3)15(9-13(12)23-2)25-26(21,22)16(17,18)19/h4-9H,2-3H3.
What are the key properties of [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 387.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).