[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate

C29H25F6O3S+ — CID 171589572

IUPAC[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
SMILESO=C(OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)c1ccc2c(c1)c1ccccc1[s+]2-c1ccccc1
InChIInChI=1S/C29H25F6O3S/c30-28(31,32)27(37,29(33,34)35)25(18-9-3-1-4-10-18)38-26(36)19-15-16-24-22(17-19)21-13-7-8-14-23(21)39(24)20-11-5-2-6-12-20/h2,5-8,11-18,25,37H,1,3-4,9-10H2/q+1
InChIKeyLMCHCPBDMDIADJ-UHFFFAOYSA-N
MW567.57 g/mol
LogP8.69
Rot. Bonds5

About [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate

[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate (PubChem CID 171589572) has the molecular formula C29H25F6O3S+ and a molecular weight of 567.57 g/mol. Its IUPAC name is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate.

Molecular Properties

Compound Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
PubChem CID171589572
Molecular FormulaC29H25F6O3S+
Molecular Weight567.57 g/mol
Exact Mass567.14
IUPAC Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
SMILESO=C(OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)c1ccc2c(c1)c1ccccc1[s+]2-c1ccccc1
InChIInChI=1S/C29H25F6O3S/c30-28(31,32)27(37,29(33,34)35)25(18-9-3-1-4-10-18)38-26(36)19-15-16-24-22(17-19)21-13-7-8-14-23(21)39(24)20-11-5-2-6-12-20/h2,5-8,11-18,25,37H,1,3-4,9-10H2/q+1
InChIKeyLMCHCPBDMDIADJ-UHFFFAOYSA-N
XLogP8.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 58.69
H-Bond Donors ≤ 51
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

(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589727
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
CID 171589548
3-cyclopentyl-2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate
CID 171407127
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
[(1S)-2-(anthracen-9-ylmethoxy)-1-cyclohexyl-2-oxoethyl] naphthalene-2-carboxylate
CID 11799630
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
CID 159412379
2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051053
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892

Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The IUPAC name of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate (CID 171589572) is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate.
What is the SMILES notation for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The canonical SMILES for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate is O=C(OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)c1ccc2c(c1)c1ccccc1[s+]2-c1ccccc1.
What is the InChIKey of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The InChIKey is LMCHCPBDMDIADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6O3S/c30-28(31,32)27(37,29(33,34)35)25(18-9-3-1-4-10-18)38-26(36)19-15-16-24-22(17-19)21-13-7-8-14-23(21)39(24)20-11-5-2-6-12-20/h2,5-8,11-18,25,37H,1,3-4,9-10H2/q+1.
What are the key properties of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate has a molecular weight of 567.57 g/mol, XLogP of 8.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate is sourced from PubChem (CID 171589572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).