3-(methylsulfonylmethyl)benzenesulfonyl chloride

C8H9ClO4S2 — CID 62086781

IUPAC3-(methylsulfonylmethyl)benzenesulfonyl chloride
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H9ClO4S2/c1-14(10,11)6-7-3-2-4-8(5-7)15(9,12)13/h2-5H,6H2,1H3
InChIKeyRRBRIKUXEMWEEE-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.16
Rot. Bonds3

About 3-(methylsulfonylmethyl)benzenesulfonyl chloride

3-(methylsulfonylmethyl)benzenesulfonyl chloride (PubChem CID 62086781) has the molecular formula C8H9ClO4S2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)benzenesulfonyl chloride
PubChem CID62086781
Molecular FormulaC8H9ClO4S2
Molecular Weight268.74 g/mol
Exact Mass267.96
IUPAC Name3-(methylsulfonylmethyl)benzenesulfonyl chloride
SMILESCS(=O)(=O)Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H9ClO4S2/c1-14(10,11)6-7-3-2-4-8(5-7)15(9,12)13/h2-5H,6H2,1H3
InChIKeyRRBRIKUXEMWEEE-UHFFFAOYSA-N
XLogP1.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)benzenesulfonyl chloride?
The IUPAC name of 3-(methylsulfonylmethyl)benzenesulfonyl chloride (CID 62086781) is 3-(methylsulfonylmethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(methylsulfonylmethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(methylsulfonylmethyl)benzenesulfonyl chloride is CS(=O)(=O)Cc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(methylsulfonylmethyl)benzenesulfonyl chloride?
The InChIKey is RRBRIKUXEMWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S2/c1-14(10,11)6-7-3-2-4-8(5-7)15(9,12)13/h2-5H,6H2,1H3.
What are the key properties of 3-(methylsulfonylmethyl)benzenesulfonyl chloride?
3-(methylsulfonylmethyl)benzenesulfonyl chloride has a molecular weight of 268.74 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)benzenesulfonyl chloride is sourced from PubChem (CID 62086781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).