(1,3-dioxoisoindol-2-yl)methanesulfinic acid

C9H7NO4S — CID 15288414

IUPAC(1,3-dioxoisoindol-2-yl)methanesulfinic acid
SMILESO=C1c2ccccc2C(=O)N1CS(=O)O
InChIInChI=1S/C9H7NO4S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-15(13)14/h1-4H,5H2,(H,13,14)
InChIKeyCNTSNLFZLLSQCU-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.46
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl)methanesulfinic acid

(1,3-dioxoisoindol-2-yl)methanesulfinic acid (PubChem CID 15288414) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methanesulfinic acid
PubChem CID15288414
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Name(1,3-dioxoisoindol-2-yl)methanesulfinic acid
SMILESO=C1c2ccccc2C(=O)N1CS(=O)O
InChIInChI=1S/C9H7NO4S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-15(13)14/h1-4H,5H2,(H,13,14)
InChIKeyCNTSNLFZLLSQCU-UHFFFAOYSA-N
XLogP0.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methanesulfinic acid?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methanesulfinic acid (CID 15288414) is (1,3-dioxoisoindol-2-yl)methanesulfinic acid.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methanesulfinic acid?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methanesulfinic acid is O=C1c2ccccc2C(=O)N1CS(=O)O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methanesulfinic acid?
The InChIKey is CNTSNLFZLLSQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-15(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of (1,3-dioxoisoindol-2-yl)methanesulfinic acid?
(1,3-dioxoisoindol-2-yl)methanesulfinic acid has a molecular weight of 225.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methanesulfinic acid is sourced from PubChem (CID 15288414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).