2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid

C21H15F2O3S+ — CID 155601812

IUPAC2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(-[s+]2c3ccc(F)cc3c3cc(F)ccc32)cc1C
InChIInChI=1S/C21H14F2O3S/c1-11-7-20(16(21(24)25)10-17(11)26-2)27-18-5-3-12(22)8-14(18)15-9-13(23)4-6-19(15)27/h3-10H,1-2H3/p+1
InChIKeySYDXJJDVJBJYLU-UHFFFAOYSA-O
MW385.41 g/mol
LogP6.02
Rot. Bonds3

About 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid

2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid (PubChem CID 155601812) has the molecular formula C21H15F2O3S+ and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid
PubChem CID155601812
Molecular FormulaC21H15F2O3S+
Molecular Weight385.41 g/mol
Exact Mass385.07
IUPAC Name2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(-[s+]2c3ccc(F)cc3c3cc(F)ccc32)cc1C
InChIInChI=1S/C21H14F2O3S/c1-11-7-20(16(21(24)25)10-17(11)26-2)27-18-5-3-12(22)8-14(18)15-9-13(23)4-6-19(15)27/h3-10H,1-2H3/p+1
InChIKeySYDXJJDVJBJYLU-UHFFFAOYSA-O
XLogP6.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 56.02
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

6-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
3-[2-[2-[(4-Fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10151282
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10288374
Ethyl 2-fluoro-4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 44142402
Dibenzo(b,f)thiepin-1-carboxylic acid, 10,11-dihydro-8-methoxy-
CID 3045903
US10730849, Example 46
CID 134392007
US10730849, Example 45
CID 134392006
US12466803, Example 135
CID 168780837
3-(2-Fluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780845
US12466803, Example 157
CID 168780865
6-Fluoro-3-(3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 168780887
US12466803, Example 126
CID 168780894

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid?
The IUPAC name of 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid (CID 155601812) is 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid?
The canonical SMILES for 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid is COc1cc(C(=O)O)c(-[s+]2c3ccc(F)cc3c3cc(F)ccc32)cc1C.
What is the InChIKey of 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid?
The InChIKey is SYDXJJDVJBJYLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14F2O3S/c1-11-7-20(16(21(24)25)10-17(11)26-2)27-18-5-3-12(22)8-14(18)15-9-13(23)4-6-19(15)27/h3-10H,1-2H3/p+1.
What are the key properties of 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid?
2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid has a molecular weight of 385.41 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 155601812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).