1-methylsulfonylindole-2,3-dione

C9H7NO4S — CID 71140923

IUPAC1-methylsulfonylindole-2,3-dione
SMILESCS(=O)(=O)N1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C9H7NO4S/c1-15(13,14)10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
InChIKeyBVGXLMIDCHDPNC-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.18
Rot. Bonds1

About 1-methylsulfonylindole-2,3-dione

1-methylsulfonylindole-2,3-dione (PubChem CID 71140923) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is 1-methylsulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-methylsulfonylindole-2,3-dione
PubChem CID71140923
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Name1-methylsulfonylindole-2,3-dione
SMILESCS(=O)(=O)N1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C9H7NO4S/c1-15(13,14)10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
InChIKeyBVGXLMIDCHDPNC-UHFFFAOYSA-N
XLogP0.18
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;2,3-dioxoindole-1-sulfonate;hydrate
CID 131726548
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CID 1381888
(2,3-dioxoindole-1-carbonyl) 2,3-dioxoindole-1-carboxylate
CID 86623508
1-(3-ethylsulfanylpropyl)indole-2,3-dione
CID 115659187
2-ethylsulfonylisoindole-1,3-dione
CID 59677957
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
1-[3-(ethylamino)propyl]indole-2,3-dione
CID 61387334
anthracene-9,10-dione;methanesulfonyl chloride
CID 174964861
2-propan-2-ylsulfonylisoindole-1,3-dione
CID 164625261
CID 67824005
CID 67824005
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
1-(4-bromophenyl)indole-2,3-dione
CID 53359241

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylindole-2,3-dione?
The IUPAC name of 1-methylsulfonylindole-2,3-dione (CID 71140923) is 1-methylsulfonylindole-2,3-dione.
What is the SMILES notation for 1-methylsulfonylindole-2,3-dione?
The canonical SMILES for 1-methylsulfonylindole-2,3-dione is CS(=O)(=O)N1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 1-methylsulfonylindole-2,3-dione?
The InChIKey is BVGXLMIDCHDPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c1-15(13,14)10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3.
What are the key properties of 1-methylsulfonylindole-2,3-dione?
1-methylsulfonylindole-2,3-dione has a molecular weight of 225.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylindole-2,3-dione is sourced from PubChem (CID 71140923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).