(4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium

C20H14F3O3S+ — CID 59999964

IUPAC(4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESO=C(O)c1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H13F3O3S/c21-20(22,23)26-15-8-12-18(13-9-15)27(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19(24)25/h1-13H/p+1
InChIKeyDCZISRLQAJDMMR-UHFFFAOYSA-O
MW391.39 g/mol
LogP5.38
Rot. Bonds5

About (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium

(4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 59999964) has the molecular formula C20H14F3O3S+ and a molecular weight of 391.39 g/mol. Its IUPAC name is (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
PubChem CID59999964
Molecular FormulaC20H14F3O3S+
Molecular Weight391.39 g/mol
Exact Mass391.06
IUPAC Name(4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
SMILESO=C(O)c1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H13F3O3S/c21-20(22,23)26-15-8-12-18(13-9-15)27(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19(24)25/h1-13H/p+1
InChIKeyDCZISRLQAJDMMR-UHFFFAOYSA-O
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

BAY-x-7195
CID 6442328
2-[(3-Phenoxyphenyl)methylsulfanyl]benzoic acid
CID 91970423
4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
CID 849264
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
(Z)-methyl 2-(5,5-difluoro-4-((4-methoxyphenyl)thio)pent-3-en-1-yl)benzoate
CID 162623294
(R)-methyl 2-(5,5-difluoro-3-((4-methoxyphenyl)thio)pent-4-en-1-yl)benzoate
CID 162623339
2-(4-Methoxyphenylthio)benzoic acid
CID 2824878
4-((4-Methoxyphenyl)sulfonyl)benzoic acid
CID 238610
4-(((4-Methoxyphenyl)thio)methyl)benzoic acid
CID 366612
4-[(Z)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid
CID 9806721

Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium (CID 59999964) is (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is O=C(O)c1ccc([S+](c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is DCZISRLQAJDMMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13F3O3S/c21-20(22,23)26-15-8-12-18(13-9-15)27(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19(24)25/h1-13H/p+1.
What are the key properties of (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium?
(4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 391.39 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 59999964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).