(3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium

C21H16F3O3S+ — CID 164747490

IUPAC(3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCOC(=O)c1cccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F3O3S/c1-26-20(25)15-6-5-9-19(14-15)28(17-7-3-2-4-8-17)18-12-10-16(11-13-18)27-21(22,23)24/h2-14H,1H3/q+1
InChIKeyRQXAQMXVWPRJGN-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.47
Rot. Bonds5

About (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium

(3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 164747490) has the molecular formula C21H16F3O3S+ and a molecular weight of 405.42 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
PubChem CID164747490
Molecular FormulaC21H16F3O3S+
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name(3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCOC(=O)c1cccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C21H16F3O3S/c1-26-20(25)15-6-5-9-19(14-15)28(17-7-3-2-4-8-17)18-12-10-16(11-13-18)27-21(22,23)24/h2-14H,1H3/q+1
InChIKeyRQXAQMXVWPRJGN-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (CID 164747490) is (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is COC(=O)c1cccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is RQXAQMXVWPRJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3O3S/c1-26-20(25)15-6-5-9-19(14-15)28(17-7-3-2-4-8-17)18-12-10-16(11-13-18)27-21(22,23)24/h2-14H,1H3/q+1.
What are the key properties of (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
(3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 405.42 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 164747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).