[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium

C29H21F6O3S+ — CID 171721905

IUPAC[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H21F6O3S/c30-28(31,32)21-17-22(29(33,34)35)19-23(18-21)37-15-16-38-27(36)20-11-13-26(14-12-20)39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17-19H,15-16H2/q+1
InChIKeyNCPDLVRCTXPLMG-UHFFFAOYSA-N
MW563.54 g/mol
LogP8.06
Rot. Bonds8

About [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium

[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium (PubChem CID 171721905) has the molecular formula C29H21F6O3S+ and a molecular weight of 563.54 g/mol. Its IUPAC name is [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium
PubChem CID171721905
Molecular FormulaC29H21F6O3S+
Molecular Weight563.54 g/mol
Exact Mass563.11
IUPAC Name[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium
SMILESO=C(OCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H21F6O3S/c30-28(31,32)21-17-22(29(33,34)35)19-23(18-21)37-15-16-38-27(36)20-11-13-26(14-12-20)39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17-19H,15-16H2/q+1
InChIKeyNCPDLVRCTXPLMG-UHFFFAOYSA-N
XLogP8.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
CID 177131618
1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 163743019
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
3-[3,5-bis(trifluoromethyl)phenoxy]-2-phenylpropanamide
CID 87779433
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium (CID 171721905) is [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium is O=C(OCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium?
The InChIKey is NCPDLVRCTXPLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6O3S/c30-28(31,32)21-17-22(29(33,34)35)19-23(18-21)37-15-16-38-27(36)20-11-13-26(14-12-20)39(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,17-19H,15-16H2/q+1.
What are the key properties of [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium?
[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium has a molecular weight of 563.54 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 171721905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).