sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride

C8H7ClNaO3S2+ — CID 22351930

IUPACsodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
SMILESCC(=O)c1ccc(S)c(S(=O)(=O)Cl)c1.[Na+]
InChIInChI=1S/C8H7ClO3S2.Na/c1-5(10)6-2-3-7(13)8(4-6)14(9,11)12;/h2-4,13H,1H3;/q;+1
InChIKeyZRWJTBQIDQQLQH-UHFFFAOYSA-N
MW273.72 g/mol
LogP-0.89
Rot. Bonds2

About sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride

sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride (PubChem CID 22351930) has the molecular formula C8H7ClNaO3S2+ and a molecular weight of 273.72 g/mol. Its IUPAC name is sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Namesodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
PubChem CID22351930
Molecular FormulaC8H7ClNaO3S2+
Molecular Weight273.72 g/mol
Exact Mass272.94
IUPAC Namesodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride
SMILESCC(=O)c1ccc(S)c(S(=O)(=O)Cl)c1.[Na+]
InChIInChI=1S/C8H7ClO3S2.Na/c1-5(10)6-2-3-7(13)8(4-6)14(9,11)12;/h2-4,13H,1H3;/q;+1
InChIKeyZRWJTBQIDQQLQH-UHFFFAOYSA-N
XLogP-0.89
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-2-methylbenzenesulfonyl chloride
CID 146613857
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
1-[3,4-bis(sulfanyl)phenyl]ethanone
CID 158371144
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
6-acetyl-1-benzothiophene-3-sulfonyl chloride
CID 116646216
5-acetyl-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 39357441
5-acetyl-2-sulfanylbenzonitrile
CID 22351660
5-acetyl-2-sulfanylbenzamide
CID 22351950
5-acetyl-2-hydroxy-N-methylbenzenesulfonamide
CID 154481040
1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
CID 47003472
5-acetyl-2-methyl-N-propylbenzenesulfonamide
CID 39357440
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916

Frequently Asked Questions

What is the IUPAC name of sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride?
The IUPAC name of sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride (CID 22351930) is sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride is CC(=O)c1ccc(S)c(S(=O)(=O)Cl)c1.[Na+].
What is the InChIKey of sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride?
The InChIKey is ZRWJTBQIDQQLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S2.Na/c1-5(10)6-2-3-7(13)8(4-6)14(9,11)12;/h2-4,13H,1H3;/q;+1.
What are the key properties of sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride?
sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride has a molecular weight of 273.72 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-acetyl-2-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 22351930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).