(3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium

C18H13F2O2S+ — CID 170529005

IUPAC(3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium
SMILESOc1ccc([S+](c2ccc(F)cc2)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C18H12F2O2S/c19-12-1-5-14(6-2-12)23(15-7-3-13(21)4-8-15)16-9-10-18(22)17(20)11-16/h1-11H,(H-,21,22)/p+1
InChIKeyMMROTNOKYRWYEJ-UHFFFAOYSA-O
MW331.36 g/mol
LogP4.47
Rot. Bonds3

About (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium

(3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium (PubChem CID 170529005) has the molecular formula C18H13F2O2S+ and a molecular weight of 331.36 g/mol. Its IUPAC name is (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium.

Molecular Properties

Compound Name(3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium
PubChem CID170529005
Molecular FormulaC18H13F2O2S+
Molecular Weight331.36 g/mol
Exact Mass331.06
IUPAC Name(3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium
SMILESOc1ccc([S+](c2ccc(F)cc2)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C18H12F2O2S/c19-12-1-5-14(6-2-12)23(15-7-3-13(21)4-8-15)16-9-10-18(22)17(20)11-16/h1-11H,(H-,21,22)/p+1
InChIKeyMMROTNOKYRWYEJ-UHFFFAOYSA-O
XLogP4.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium?
The IUPAC name of (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium (CID 170529005) is (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium.
What is the SMILES notation for (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium?
The canonical SMILES for (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium is Oc1ccc([S+](c2ccc(F)cc2)c2ccc(O)c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium?
The InChIKey is MMROTNOKYRWYEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12F2O2S/c19-12-1-5-14(6-2-12)23(15-7-3-13(21)4-8-15)16-9-10-18(22)17(20)11-16/h1-11H,(H-,21,22)/p+1.
What are the key properties of (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium?
(3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium has a molecular weight of 331.36 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-hydroxyphenyl)-(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium is sourced from PubChem (CID 170529005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).