(4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium

C22H18F3O3S+ — CID 164746362

IUPAC(4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F3O3S/c1-27-21(26)16-7-11-19(12-8-16)29(18-5-3-2-4-6-18)20-13-9-17(10-14-20)28-15-22(23,24)25/h2-14H,15H2,1H3/q+1
InChIKeyNNRUABSADYIJTQ-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.51
Rot. Bonds6

About (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium

(4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium (PubChem CID 164746362) has the molecular formula C22H18F3O3S+ and a molecular weight of 419.44 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
PubChem CID164746362
Molecular FormulaC22H18F3O3S+
Molecular Weight419.44 g/mol
Exact Mass419.09
IUPAC Name(4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F3O3S/c1-27-21(26)16-7-11-19(12-8-16)29(18-5-3-2-4-6-18)20-13-9-17(10-14-20)28-15-22(23,24)25/h2-14H,15H2,1H3/q+1
InChIKeyNNRUABSADYIJTQ-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.51
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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Related Compounds

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CID 6442328
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3-[2-[5-(Methylthio)-2-(phenylmethoxy)phenyl]-1-cyclopenten-1-yl]benzoic acid
CID 10194556
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10288374
4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
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S-(4-methoxyphenyl) benzenecarbothioate
CID 721543
4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid
CID 19794942
S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate
CID 2744543
S-(4-methylphenyl) 4-(trifluoromethoxy)benzenecarbothioate
CID 2744779
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 56668645
3-(4-Methylsulfanylphenyl)chromen-2-one
CID 86573040
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CID 162623294

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The IUPAC name of (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium (CID 164746362) is (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium.
What is the SMILES notation for (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The canonical SMILES for (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium is COC(=O)c1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
The InChIKey is NNRUABSADYIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3O3S/c1-27-21(26)16-7-11-19(12-8-16)29(18-5-3-2-4-6-18)20-13-9-17(10-14-20)28-15-22(23,24)25/h2-14H,15H2,1H3/q+1.
What are the key properties of (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium?
(4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium has a molecular weight of 419.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfanium is sourced from PubChem (CID 164746362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).