4-chloro-3-methylsulfonylbenzenesulfonyl chloride

C7H6Cl2O4S2 — CID 54596108

IUPAC4-chloro-3-methylsulfonylbenzenesulfonyl chloride
SMILESCS(=O)(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C7H6Cl2O4S2/c1-14(10,11)7-4-5(15(9,12)13)2-3-6(7)8/h2-4H,1H3
InChIKeyVVUIJEISLYEVOO-UHFFFAOYSA-N
MW289.16 g/mol
LogP1.67
Rot. Bonds2

About 4-chloro-3-methylsulfonylbenzenesulfonyl chloride

4-chloro-3-methylsulfonylbenzenesulfonyl chloride (PubChem CID 54596108) has the molecular formula C7H6Cl2O4S2 and a molecular weight of 289.16 g/mol. Its IUPAC name is 4-chloro-3-methylsulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-3-methylsulfonylbenzenesulfonyl chloride
PubChem CID54596108
Molecular FormulaC7H6Cl2O4S2
Molecular Weight289.16 g/mol
Exact Mass287.91
IUPAC Name4-chloro-3-methylsulfonylbenzenesulfonyl chloride
SMILESCS(=O)(=O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C7H6Cl2O4S2/c1-14(10,11)7-4-5(15(9,12)13)2-3-6(7)8/h2-4H,1H3
InChIKeyVVUIJEISLYEVOO-UHFFFAOYSA-N
XLogP1.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfonylbenzenesulfonyl chloride?
The IUPAC name of 4-chloro-3-methylsulfonylbenzenesulfonyl chloride (CID 54596108) is 4-chloro-3-methylsulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-3-methylsulfonylbenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-3-methylsulfonylbenzenesulfonyl chloride is CS(=O)(=O)c1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of 4-chloro-3-methylsulfonylbenzenesulfonyl chloride?
The InChIKey is VVUIJEISLYEVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4S2/c1-14(10,11)7-4-5(15(9,12)13)2-3-6(7)8/h2-4H,1H3.
What are the key properties of 4-chloro-3-methylsulfonylbenzenesulfonyl chloride?
4-chloro-3-methylsulfonylbenzenesulfonyl chloride has a molecular weight of 289.16 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 54596108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).