dibenzothiophene-4-carboxylic acid

C13H8O2S — CID 29886

IUPACdibenzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C13H8O2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)
InChIKeyWHDBZUDFOQNASQ-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.75
Rot. Bonds1

About dibenzothiophene-4-carboxylic acid

dibenzothiophene-4-carboxylic acid (PubChem CID 29886) has the molecular formula C13H8O2S and a molecular weight of 228.27 g/mol. Its IUPAC name is dibenzothiophene-4-carboxylic acid.

Molecular Properties

Compound Namedibenzothiophene-4-carboxylic acid
PubChem CID29886
Molecular FormulaC13H8O2S
Molecular Weight228.27 g/mol
Exact Mass228.02
IUPAC Namedibenzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C13H8O2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)
InChIKeyWHDBZUDFOQNASQ-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443
5-(1,1'-Biphenyl-4-yl)thiophene-2-carboxylic acid
CID 7130760
5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 29016559
2-(1-Benzothiophen-2-yl)acetic acid
CID 12765065
Nsc105900
CID 266944
2-Dibenzothiophenebutanoic acid
CID 299248

Frequently Asked Questions

What is the IUPAC name of dibenzothiophene-4-carboxylic acid?
The IUPAC name of dibenzothiophene-4-carboxylic acid (CID 29886) is dibenzothiophene-4-carboxylic acid.
What is the SMILES notation for dibenzothiophene-4-carboxylic acid?
The canonical SMILES for dibenzothiophene-4-carboxylic acid is O=C(O)c1cccc2c1sc1ccccc12.
What is the InChIKey of dibenzothiophene-4-carboxylic acid?
The InChIKey is WHDBZUDFOQNASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15).
What are the key properties of dibenzothiophene-4-carboxylic acid?
dibenzothiophene-4-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene-4-carboxylic acid is sourced from PubChem (CID 29886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).