(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium

C20H16F3OS+ — CID 165011553

IUPAC(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium
SMILESCc1cccc([S+](c2ccccc2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C20H16F3OS/c1-15-7-5-11-18(13-15)25(17-9-3-2-4-10-17)19-12-6-8-16(14-19)24-20(21,22)23/h2-14H,1H3/q+1
InChIKeyFSEUSAJMKDMVFQ-UHFFFAOYSA-N
MW361.41 g/mol
LogP5.99
Rot. Bonds4

About (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium

(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 165011553) has the molecular formula C20H16F3OS+ and a molecular weight of 361.41 g/mol. Its IUPAC name is (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium
PubChem CID165011553
Molecular FormulaC20H16F3OS+
Molecular Weight361.41 g/mol
Exact Mass361.09
IUPAC Name(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium
SMILESCc1cccc([S+](c2ccccc2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C20H16F3OS/c1-15-7-5-11-18(13-15)25(17-9-3-2-4-10-17)19-12-6-8-16(14-19)24-20(21,22)23/h2-14H,1H3/q+1
InChIKeyFSEUSAJMKDMVFQ-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium (CID 165011553) is (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium is Cc1cccc([S+](c2ccccc2)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is FSEUSAJMKDMVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3OS/c1-15-7-5-11-18(13-15)25(17-9-3-2-4-10-17)19-12-6-8-16(14-19)24-20(21,22)23/h2-14H,1H3/q+1.
What are the key properties of (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium?
(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 361.41 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 165011553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).