[2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium

C24H20F5O4S+ — CID 164746661

IUPAC[2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium
SMILESCOc1ccccc1[S+](c1ccccc1)c1cccc(C(=O)OCC(F)(F)C(F)(F)F)c1OC
InChIInChI=1S/C24H20F5O4S/c1-31-18-12-6-7-13-19(18)34(16-9-4-3-5-10-16)20-14-8-11-17(21(20)32-2)22(30)33-15-23(25,26)24(27,28)29/h3-14H,15H2,1-2H3/q+1
InChIKeyNOZXLLKQAQTTBH-UHFFFAOYSA-N
MW499.48 g/mol
LogP6.15
Rot. Bonds8

About [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium

[2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium (PubChem CID 164746661) has the molecular formula C24H20F5O4S+ and a molecular weight of 499.48 g/mol. Its IUPAC name is [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium.

Molecular Properties

Compound Name[2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium
PubChem CID164746661
Molecular FormulaC24H20F5O4S+
Molecular Weight499.48 g/mol
Exact Mass499.10
IUPAC Name[2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium
SMILESCOc1ccccc1[S+](c1ccccc1)c1cccc(C(=O)OCC(F)(F)C(F)(F)F)c1OC
InChIInChI=1S/C24H20F5O4S/c1-31-18-12-6-7-13-19(18)34(16-9-4-3-5-10-16)20-14-8-11-17(21(20)32-2)22(30)33-15-23(25,26)24(27,28)29/h3-14H,15H2,1-2H3/q+1
InChIKeyNOZXLLKQAQTTBH-UHFFFAOYSA-N
XLogP6.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Phenoxathiindicarboxylic acid
CID 338199
(4-Methoxycarbonylphenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 2351198
Phenoxathiincarboxylic acid
CID 11959037
Methyl phenoxathiine-4-carboxylate
CID 336542
Dimethyl phenoxathiine-4,6-dicarboxylate
CID 336694
6-Formylphenoxathiine-4-carboxylic acid
CID 338202
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
5-(4-methoxy-3-(methoxycarbonyl)phenyl)-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate
CID 165436422
Ethyl 3-(3-methoxyphenyl)sulfanylbenzoate
CID 20780505
Methyl-2-methoxybenzoate-derived thianthrenium salt
CID 138961670
(4-Fluorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 2457759
2,2,3,3,4,4,4-Heptafluorobutanoate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034940

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium?
The IUPAC name of [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium (CID 164746661) is [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium.
What is the SMILES notation for [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium?
The canonical SMILES for [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium is COc1ccccc1[S+](c1ccccc1)c1cccc(C(=O)OCC(F)(F)C(F)(F)F)c1OC.
What is the InChIKey of [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium?
The InChIKey is NOZXLLKQAQTTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5O4S/c1-31-18-12-6-7-13-19(18)34(16-9-4-3-5-10-16)20-14-8-11-17(21(20)32-2)22(30)33-15-23(25,26)24(27,28)29/h3-14H,15H2,1-2H3/q+1.
What are the key properties of [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium?
[2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium has a molecular weight of 499.48 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium is sourced from PubChem (CID 164746661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).