3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride

C8H4Cl3NO3S — CID 3022352

IUPAC3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride
SMILESO=C1Nc2ccc(S(=O)(=O)Cl)cc2C1(Cl)Cl
InChIInChI=1S/C8H4Cl3NO3S/c9-8(10)5-3-4(16(11,14)15)1-2-6(5)12-7(8)13/h1-3H,(H,12,13)
InChIKeyXXQVRYBFEWKZBM-UHFFFAOYSA-N
MW300.55 g/mol
LogP2.20
Rot. Bonds1

About 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride

3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride (PubChem CID 3022352) has the molecular formula C8H4Cl3NO3S and a molecular weight of 300.55 g/mol. Its IUPAC name is 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride.

Molecular Properties

Compound Name3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride
PubChem CID3022352
Molecular FormulaC8H4Cl3NO3S
Molecular Weight300.55 g/mol
Exact Mass298.90
IUPAC Name3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride
SMILESO=C1Nc2ccc(S(=O)(=O)Cl)cc2C1(Cl)Cl
InChIInChI=1S/C8H4Cl3NO3S/c9-8(10)5-3-4(16(11,14)15)1-2-6(5)12-7(8)13/h1-3H,(H,12,13)
InChIKeyXXQVRYBFEWKZBM-UHFFFAOYSA-N
XLogP2.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride?
The IUPAC name of 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride (CID 3022352) is 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride.
What is the SMILES notation for 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride?
The canonical SMILES for 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride is O=C1Nc2ccc(S(=O)(=O)Cl)cc2C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride?
The InChIKey is XXQVRYBFEWKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO3S/c9-8(10)5-3-4(16(11,14)15)1-2-6(5)12-7(8)13/h1-3H,(H,12,13).
What are the key properties of 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride?
3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride has a molecular weight of 300.55 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-oxo-1H-indole-5-sulfonyl chloride is sourced from PubChem (CID 3022352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).