(3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium — IUPAC name, SMILES, InChIKey & properties

Name: (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium

(3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium (PubChem CID 159877260) has the molecular formula C120H99F9O7S6+6 and a molecular weight of 2016.49 g/mol. Its IUPAC name is (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name	(3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium
PubChem CID	159877260
Molecular Formula	C120H99F9O7S6+6
Molecular Weight	2016.49 g/mol
Exact Mass	2014.55
IUPAC Name	(3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium
SMILES	CC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC1(Oc2cc([S+](c3ccccc3)c3ccccc3)ccc2F)CCCC1.FC(F)(F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F
InChI	InChI=1S/C24H24FOS.C23H23O3S.C19H12F3OS.C18H12F3S.2C18H13FOS/c1-24(16-8-9-17-24)26-23-18-21(14-15-22(23)25)27(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(21,22)13-9-11-14(12-10-13)24-17-7-3-1-5-15(17)23-16-6-2-4-8-18(16)24;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;19-17-13-16(11-12-18(17)20)21(14-7-3-1-4-8-14)15-9-5-2-6-10-15;19-17-12-11-16(13-18(17)20)21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h2-7,10-15,18H,8-9,16-17H2,1H3;4-17H,1-3H3;1-12H;1-12H;21-13H/q4+1;;/p+2
InChIKey	NTBJLZVIAVCIFH-UHFFFAOYSA-P
XLogP	33.09
TPSA	94.45 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	19
Heavy Atoms	142
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2016.49
LogP ≤ 5	33.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium?

The IUPAC name of (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium (CID 159877260) is (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium.

What is the SMILES notation for (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium?

The canonical SMILES for (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium is CC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC1(Oc2cc([S+](c3ccccc3)c3ccccc3)ccc2F)CCCC1.FC(F)(F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F.

What is the InChIKey of (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium?

The InChIKey is NTBJLZVIAVCIFH-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H24FOS.C23H23O3S.C19H12F3OS.C18H12F3S.2C18H13FOS/c1-24(16-8-9-17-24)26-23-18-21(14-15-22(23)25)27(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;20-19(21,22)13-9-11-14(12-10-13)24-17-7-3-1-5-15(17)23-16-6-2-4-8-18(16)24;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;19-17-13-16(11-12-18(17)20)21(14-7-3-1-4-8-14)15-9-5-2-6-10-15;19-17-12-11-16(13-18(17)20)21(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h2-7,10-15,18H,8-9,16-17H2,1H3;4-17H,1-3H3;1-12H;1-12H;2*1-13H/q4*+1;;/p+2.

What are the key properties of (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium?

Where does this data come from?

All data for (3-fluoro-4-hydroxyphenyl)-diphenylsulfanium;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium;10-[4-(trifluoromethyl)phenyl]phenoxathiin-10-ium;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 159877260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).