dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate

C23H19O4S+ — CID 171589937

IUPACdimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)c1cc(C(=O)OC)ccc1[s+]2-c1ccc(C)cc1
InChIInChI=1S/C23H19O4S/c1-14-4-8-17(9-5-14)28-20-10-6-15(22(24)26-2)12-18(20)19-13-16(23(25)27-3)7-11-21(19)28/h4-13H,1-3H3/q+1
InChIKeyZKVJRJGJEHASET-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.61
Rot. Bonds3

About dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate

dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate (PubChem CID 171589937) has the molecular formula C23H19O4S+ and a molecular weight of 391.47 g/mol. Its IUPAC name is dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
PubChem CID171589937
Molecular FormulaC23H19O4S+
Molecular Weight391.47 g/mol
Exact Mass391.10
IUPAC Namedimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)c1cc(C(=O)OC)ccc1[s+]2-c1ccc(C)cc1
InChIInChI=1S/C23H19O4S/c1-14-4-8-17(9-5-14)28-20-10-6-15(22(24)26-2)12-18(20)19-13-16(23(25)27-3)7-11-21(19)28/h4-13H,1-3H3/q+1
InChIKeyZKVJRJGJEHASET-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate (CID 171589937) is dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate is COC(=O)c1ccc2c(c1)c1cc(C(=O)OC)ccc1[s+]2-c1ccc(C)cc1.
What is the InChIKey of dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate?
The InChIKey is ZKVJRJGJEHASET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19O4S/c1-14-4-8-17(9-5-14)28-20-10-6-15(22(24)26-2)12-18(20)19-13-16(23(25)27-3)7-11-21(19)28/h4-13H,1-3H3/q+1.
What are the key properties of dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate?
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate is sourced from PubChem (CID 171589937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).