7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid

C15H10O5S — CID 76956149

IUPAC7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid
SMILESC[S@](=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C15H10O5S/c1-21(19)9-3-5-13-11(7-9)14(16)10-6-8(15(17)18)2-4-12(10)20-13/h2-7H,1H3,(H,17,18)/t21-/m0/s1
InChIKeyPCVFKIXSNYJABV-NRFANRHFSA-N
MW302.31 g/mol
LogP2.38
Rot. Bonds2

About 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid

7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid (PubChem CID 76956149) has the molecular formula C15H10O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid
PubChem CID76956149
Molecular FormulaC15H10O5S
Molecular Weight302.31 g/mol
Exact Mass302.02
IUPAC Name7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid
SMILESC[S@](=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1
InChIInChI=1S/C15H10O5S/c1-21(19)9-3-5-13-11(7-9)14(16)10-6-8(15(17)18)2-4-12(10)20-13/h2-7H,1H3,(H,17,18)/t21-/m0/s1
InChIKeyPCVFKIXSNYJABV-NRFANRHFSA-N
XLogP2.38
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid?
The IUPAC name of 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid (CID 76956149) is 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid.
What is the SMILES notation for 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid?
The canonical SMILES for 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid is C[S@](=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1.
What is the InChIKey of 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid?
The InChIKey is PCVFKIXSNYJABV-NRFANRHFSA-N. The full InChI is InChI=1S/C15H10O5S/c1-21(19)9-3-5-13-11(7-9)14(16)10-6-8(15(17)18)2-4-12(10)20-13/h2-7H,1H3,(H,17,18)/t21-/m0/s1.
What are the key properties of 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid?
7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-methylsulfinyl]-9-oxoxanthene-2-carboxylic acid is sourced from PubChem (CID 76956149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).