[4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium

C21H18F3OS+ — CID 58937535

IUPAC[4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(CO)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3OS/c1-15-2-8-18(9-3-15)26(19-10-4-16(14-25)5-11-19)20-12-6-17(7-13-20)21(22,23)24/h2-13,25H,14H2,1H3/q+1
InChIKeyBSBTYLSRBNPFIO-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.60
Rot. Bonds4

About [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium

[4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 58937535) has the molecular formula C21H18F3OS+ and a molecular weight of 375.44 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
PubChem CID58937535
Molecular FormulaC21H18F3OS+
Molecular Weight375.44 g/mol
Exact Mass375.10
IUPAC Name[4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(CO)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3OS/c1-15-2-8-18(9-3-15)26(19-10-4-16(14-25)5-11-19)20-12-6-17(7-13-20)21(22,23)24/h2-13,25H,14H2,1H3/q+1
InChIKeyBSBTYLSRBNPFIO-UHFFFAOYSA-N
XLogP5.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
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 [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium (CID 58937535) is [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium is Cc1ccc([S+](c2ccc(CO)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is BSBTYLSRBNPFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3OS/c1-15-2-8-18(9-3-15)26(19-10-4-16(14-25)5-11-19)20-12-6-17(7-13-20)21(22,23)24/h2-13,25H,14H2,1H3/q+1.
What are the key properties of [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
[4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 375.44 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 58937535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).