9-oxothioxanthene-4-sulfinic acid

C13H8O3S2 — CID 66606857

IUPAC9-oxothioxanthene-4-sulfinic acid
SMILESO=c1c2ccccc2sc2c(S(=O)O)cccc12
InChIInChI=1S/C13H8O3S2/c14-12-8-4-1-2-6-10(8)17-13-9(12)5-3-7-11(13)18(15)16/h1-7H,(H,15,16)
InChIKeyCULJVTKQCVUJFG-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.00
Rot. Bonds1

About 9-oxothioxanthene-4-sulfinic acid

9-oxothioxanthene-4-sulfinic acid (PubChem CID 66606857) has the molecular formula C13H8O3S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 9-oxothioxanthene-4-sulfinic acid.

Molecular Properties

Compound Name9-oxothioxanthene-4-sulfinic acid
PubChem CID66606857
Molecular FormulaC13H8O3S2
Molecular Weight276.34 g/mol
Exact Mass275.99
IUPAC Name9-oxothioxanthene-4-sulfinic acid
SMILESO=c1c2ccccc2sc2c(S(=O)O)cccc12
InChIInChI=1S/C13H8O3S2/c14-12-8-4-1-2-6-10(8)17-13-9(12)5-3-7-11(13)18(15)16/h1-7H,(H,15,16)
InChIKeyCULJVTKQCVUJFG-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluorothioxanthen-9-one
CID 54319807
4-aminothioxanthen-9-one
CID 14929523
1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
CID 69121433
3,4-dihydroxythioxanthen-9-one
CID 146302213
9-oxothioxanthene-4-carbonitrile
CID 10657513
4-(dichloromethyl)thioxanthen-9-one
CID 68549229
3,4-dimethylthioxanthen-9-one
CID 13113961
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
1-propan-2-ylsulfinylthioxanthen-9-one
CID 174529471
S-(4-methylphenyl) 9-oxothioxanthene-4-carbothioate
CID 177065206
4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride
CID 20833280
aniline;thioxanthen-9-one
CID 157172339

Frequently Asked Questions

What is the IUPAC name of 9-oxothioxanthene-4-sulfinic acid?
The IUPAC name of 9-oxothioxanthene-4-sulfinic acid (CID 66606857) is 9-oxothioxanthene-4-sulfinic acid.
What is the SMILES notation for 9-oxothioxanthene-4-sulfinic acid?
The canonical SMILES for 9-oxothioxanthene-4-sulfinic acid is O=c1c2ccccc2sc2c(S(=O)O)cccc12.
What is the InChIKey of 9-oxothioxanthene-4-sulfinic acid?
The InChIKey is CULJVTKQCVUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3S2/c14-12-8-4-1-2-6-10(8)17-13-9(12)5-3-7-11(13)18(15)16/h1-7H,(H,15,16).
What are the key properties of 9-oxothioxanthene-4-sulfinic acid?
9-oxothioxanthene-4-sulfinic acid has a molecular weight of 276.34 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxothioxanthene-4-sulfinic acid is sourced from PubChem (CID 66606857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).