2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride

C9H6ClNO4S — CID 16769849

IUPAC2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride
SMILESCN1C(=O)c2ccc(S(=O)(=O)Cl)cc2C1=O
InChIInChI=1S/C9H6ClNO4S/c1-11-8(12)6-3-2-5(16(10,14)15)4-7(6)9(11)13/h2-4H,1H3
InChIKeyRNFAQXYDTSREKC-UHFFFAOYSA-N
MW259.67 g/mol
LogP0.84
Rot. Bonds1

About 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride

2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride (PubChem CID 16769849) has the molecular formula C9H6ClNO4S and a molecular weight of 259.67 g/mol. Its IUPAC name is 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride
PubChem CID16769849
Molecular FormulaC9H6ClNO4S
Molecular Weight259.67 g/mol
Exact Mass258.97
IUPAC Name2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride
SMILESCN1C(=O)c2ccc(S(=O)(=O)Cl)cc2C1=O
InChIInChI=1S/C9H6ClNO4S/c1-11-8(12)6-3-2-5(16(10,14)15)4-7(6)9(11)13/h2-4H,1H3
InChIKeyRNFAQXYDTSREKC-UHFFFAOYSA-N
XLogP0.84
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.67
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride?
The IUPAC name of 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride (CID 16769849) is 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride.
What is the SMILES notation for 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride?
The canonical SMILES for 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride is CN1C(=O)c2ccc(S(=O)(=O)Cl)cc2C1=O.
What is the InChIKey of 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride?
The InChIKey is RNFAQXYDTSREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4S/c1-11-8(12)6-3-2-5(16(10,14)15)4-7(6)9(11)13/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride?
2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride has a molecular weight of 259.67 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride is sourced from PubChem (CID 16769849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).