tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium

C36H42F3O3S+ — CID 170523585

IUPACtris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium
SMILESCC1(Oc2cc([S+](c3ccc(F)c(OC4(C)CCCC4)c3)c3ccc(F)c(OC4(C)CCCC4)c3)ccc2F)CCCC1
InChIInChI=1S/C36H42F3O3S/c1-34(16-4-5-17-34)40-31-22-25(10-13-28(31)37)43(26-11-14-29(38)32(23-26)41-35(2)18-6-7-19-35)27-12-15-30(39)33(24-27)42-36(3)20-8-9-21-36/h10-15,22-24H,4-9,16-21H2,1-3H3/q+1
InChIKeySREKDRWKKOHAFP-UHFFFAOYSA-N
MW611.79 g/mol
LogP10.33
Rot. Bonds9

About tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium

tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium (PubChem CID 170523585) has the molecular formula C36H42F3O3S+ and a molecular weight of 611.79 g/mol. Its IUPAC name is tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Nametris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium
PubChem CID170523585
Molecular FormulaC36H42F3O3S+
Molecular Weight611.79 g/mol
Exact Mass611.28
IUPAC Nametris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium
SMILESCC1(Oc2cc([S+](c3ccc(F)c(OC4(C)CCCC4)c3)c3ccc(F)c(OC4(C)CCCC4)c3)ccc2F)CCCC1
InChIInChI=1S/C36H42F3O3S/c1-34(16-4-5-17-34)40-31-22-25(10-13-28(31)37)43(26-11-14-29(38)32(23-26)41-35(2)18-6-7-19-35)27-12-15-30(39)33(24-27)42-36(3)20-8-9-21-36/h10-15,22-24H,4-9,16-21H2,1-3H3/q+1
InChIKeySREKDRWKKOHAFP-UHFFFAOYSA-N
XLogP10.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 510.33
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 tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium?
The IUPAC name of tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium (CID 170523585) is tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium.
What is the SMILES notation for tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium?
The canonical SMILES for tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium is CC1(Oc2cc([S+](c3ccc(F)c(OC4(C)CCCC4)c3)c3ccc(F)c(OC4(C)CCCC4)c3)ccc2F)CCCC1.
What is the InChIKey of tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium?
The InChIKey is SREKDRWKKOHAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3O3S/c1-34(16-4-5-17-34)40-31-22-25(10-13-28(31)37)43(26-11-14-29(38)32(23-26)41-35(2)18-6-7-19-35)27-12-15-30(39)33(24-27)42-36(3)20-8-9-21-36/h10-15,22-24H,4-9,16-21H2,1-3H3/q+1.
What are the key properties of tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium?
tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium has a molecular weight of 611.79 g/mol, XLogP of 10.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]sulfanium is sourced from PubChem (CID 170523585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).