(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate

C29H19F2O2S+ — CID 171589622

IUPAC(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
SMILESCC1(OC(=O)c2ccc3c(c2)c2ccccc2[s+]3-c2ccccc2)C=Cc2c(F)cc(F)cc21
InChIInChI=1S/C29H19F2O2S/c1-29(14-13-22-24(29)16-19(30)17-25(22)31)33-28(32)18-11-12-27-23(15-18)21-9-5-6-10-26(21)34(27)20-7-3-2-4-8-20/h2-17H,1H3/q+1
InChIKeyBDQHJTVEALGBSA-UHFFFAOYSA-N
MW469.53 g/mol
LogP8.11
Rot. Bonds3

About (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate

(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate (PubChem CID 171589622) has the molecular formula C29H19F2O2S+ and a molecular weight of 469.53 g/mol. Its IUPAC name is (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate.

Molecular Properties

Compound Name(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
PubChem CID171589622
Molecular FormulaC29H19F2O2S+
Molecular Weight469.53 g/mol
Exact Mass469.11
IUPAC Name(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
SMILESCC1(OC(=O)c2ccc3c(c2)c2ccccc2[s+]3-c2ccccc2)C=Cc2c(F)cc(F)cc21
InChIInChI=1S/C29H19F2O2S/c1-29(14-13-22-24(29)16-19(30)17-25(22)31)33-28(32)18-11-12-27-23(15-18)21-9-5-6-10-26(21)34(27)20-7-3-2-4-8-20/h2-17H,1H3/q+1
InChIKeyBDQHJTVEALGBSA-UHFFFAOYSA-N
XLogP8.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 58.11
H-Bond Donors ≤ 50
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

methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
CID 171589548
(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589727
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589572
methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589714
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937
methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
CID 171721968
1-[5-(4-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone;5-(4-methylphenyl)dibenzothiophen-5-ium;(3-methylphenyl)-[5-(4-methylphenyl)dibenzothiophen-5-ium-2-yl]methanone;5-phenyldibenzothiophen-5-ium;1-(5-phenyldibenzothiophen-5-ium-2-yl)ethanone;phenyl-(5-phenyldibenzothiophen-5-ium-2-yl)methanone;5-(2,4,6-trimethylphenyl)dibenzothiophen-5-ium
CID 160650745
(1-ethynylcyclobutyl) 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051216
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435

Frequently Asked Questions

What is the IUPAC name of (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The IUPAC name of (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate (CID 171589622) is (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate.
What is the SMILES notation for (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The canonical SMILES for (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate is CC1(OC(=O)c2ccc3c(c2)c2ccccc2[s+]3-c2ccccc2)C=Cc2c(F)cc(F)cc21.
What is the InChIKey of (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
The InChIKey is BDQHJTVEALGBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2O2S/c1-29(14-13-22-24(29)16-19(30)17-25(22)31)33-28(32)18-11-12-27-23(15-18)21-9-5-6-10-26(21)34(27)20-7-3-2-4-8-20/h2-17H,1H3/q+1.
What are the key properties of (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate?
(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate is sourced from PubChem (CID 171589622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).