3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid

C15H12O4S2 — CID 88840278

IUPAC3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid
SMILESO=C(O)C(S)(S)C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H12O4S2/c16-13(15(20,21)14(17)18)10-6-8-12(9-7-10)19-11-4-2-1-3-5-11/h1-9,20-21H,(H,17,18)
InChIKeySBMRCOKLJXBLBT-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.30
Rot. Bonds5

About 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid

3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid (PubChem CID 88840278) has the molecular formula C15H12O4S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid
PubChem CID88840278
Molecular FormulaC15H12O4S2
Molecular Weight320.39 g/mol
Exact Mass320.02
IUPAC Name3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid
SMILESO=C(O)C(S)(S)C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H12O4S2/c16-13(15(20,21)14(17)18)10-6-8-12(9-7-10)19-11-4-2-1-3-5-11/h1-9,20-21H,(H,17,18)
InChIKeySBMRCOKLJXBLBT-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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4-(4-phenoxyphenoxy)benzoyl fluoride
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4-phenoxybenzoyl bromide
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ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
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CID 70488363
CID 70488363
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
CID 20508401
2,2-dimethyl-1-(4-phenoxyphenyl)propane-1-thione
CID 12030861

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid?
The IUPAC name of 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid (CID 88840278) is 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid?
The canonical SMILES for 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid is O=C(O)C(S)(S)C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid?
The InChIKey is SBMRCOKLJXBLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S2/c16-13(15(20,21)14(17)18)10-6-8-12(9-7-10)19-11-4-2-1-3-5-11/h1-9,20-21H,(H,17,18).
What are the key properties of 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid?
3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-phenoxyphenyl)-2,2-bis(sulfanyl)propanoic acid is sourced from PubChem (CID 88840278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).