3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid

C16H10O4S — CID 15717722

IUPAC3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C(=O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C16H10O4S/c17-13(14-15(20-14)16(18)19)8-5-6-12-10(7-8)9-3-1-2-4-11(9)21-12/h1-7,14-15H,(H,18,19)
InChIKeyARSZWLHRXWAECR-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.09
Rot. Bonds3

About 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid

3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid (PubChem CID 15717722) has the molecular formula C16H10O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid
PubChem CID15717722
Molecular FormulaC16H10O4S
Molecular Weight298.32 g/mol
Exact Mass298.03
IUPAC Name3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C(=O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C16H10O4S/c17-13(14-15(20-14)16(18)19)8-5-6-12-10(7-8)9-3-1-2-4-11(9)21-12/h1-7,14-15H,(H,18,19)
InChIKeyARSZWLHRXWAECR-UHFFFAOYSA-N
XLogP3.09
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 15717744
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CID 164930029
dibenzothiophene-2-carbaldehyde
CID 641360
4-dibenzothiophen-2-yl-4-oxobutanoic acid;3,5-difluorobenzoic acid
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dibenzothiophene;formaldehyde
CID 20556925
1-dibenzothiophen-2-yl-2-(4-methylpiperazin-1-yl)ethanone
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CID 139484211

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid (CID 15717722) is 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid is O=C(O)C1OC1C(=O)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid?
The InChIKey is ARSZWLHRXWAECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4S/c17-13(14-15(20-14)16(18)19)8-5-6-12-10(7-8)9-3-1-2-4-11(9)21-12/h1-7,14-15H,(H,18,19).
What are the key properties of 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid?
3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 15717722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).