[chloro(methylsulfinyl)methyl]sulfonylbenzene

C8H9ClO3S2 — CID 89140865

IUPAC[chloro(methylsulfinyl)methyl]sulfonylbenzene
SMILESCS(=O)C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9ClO3S2/c1-13(10)8(9)14(11,12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyBWFGHMZXEUJZNF-UHFFFAOYSA-N
MW252.74 g/mol
LogP1.36
Rot. Bonds3

About [chloro(methylsulfinyl)methyl]sulfonylbenzene

[chloro(methylsulfinyl)methyl]sulfonylbenzene (PubChem CID 89140865) has the molecular formula C8H9ClO3S2 and a molecular weight of 252.74 g/mol. Its IUPAC name is [chloro(methylsulfinyl)methyl]sulfonylbenzene.

Molecular Properties

Compound Name[chloro(methylsulfinyl)methyl]sulfonylbenzene
PubChem CID89140865
Molecular FormulaC8H9ClO3S2
Molecular Weight252.74 g/mol
Exact Mass251.97
IUPAC Name[chloro(methylsulfinyl)methyl]sulfonylbenzene
SMILESCS(=O)C(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9ClO3S2/c1-13(10)8(9)14(11,12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyBWFGHMZXEUJZNF-UHFFFAOYSA-N
XLogP1.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
bis(benzenesulfonyl)methanesulfinic acid
CID 142336859
1-bromoethylsulfonylbenzene
CID 13411545
1-chlorobut-3-enylsulfonylbenzene
CID 13411540
1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene
CID 86086800
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
1-isocyanoethylsulfonylbenzene
CID 141249336
[[(R)-methylsulfinyl]-phenylmethyl]benzene
CID 124577636
benzenesulfonyl bromide;dichloromethyl thiohypochlorite
CID 88843068
1,5-dichloropentan-3-ylsulfonylbenzene
CID 88988664
[1-[1-(benzenesulfonyl)-2-chloroethyl]sulfanyl-2-chloroethyl]sulfonylbenzene
CID 54271033

Frequently Asked Questions

What is the IUPAC name of [chloro(methylsulfinyl)methyl]sulfonylbenzene?
The IUPAC name of [chloro(methylsulfinyl)methyl]sulfonylbenzene (CID 89140865) is [chloro(methylsulfinyl)methyl]sulfonylbenzene.
What is the SMILES notation for [chloro(methylsulfinyl)methyl]sulfonylbenzene?
The canonical SMILES for [chloro(methylsulfinyl)methyl]sulfonylbenzene is CS(=O)C(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of [chloro(methylsulfinyl)methyl]sulfonylbenzene?
The InChIKey is BWFGHMZXEUJZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S2/c1-13(10)8(9)14(11,12)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of [chloro(methylsulfinyl)methyl]sulfonylbenzene?
[chloro(methylsulfinyl)methyl]sulfonylbenzene has a molecular weight of 252.74 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(methylsulfinyl)methyl]sulfonylbenzene is sourced from PubChem (CID 89140865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).