1-chloro-2,4-bis(methylsulfonyl)benzene

C8H9ClO4S2 — CID 609765

IUPAC1-chloro-2,4-bis(methylsulfonyl)benzene
SMILESCS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C8H9ClO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3
InChIKeyUKDQQMUWOMVLCG-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.15
Rot. Bonds2

About 1-chloro-2,4-bis(methylsulfonyl)benzene

1-chloro-2,4-bis(methylsulfonyl)benzene (PubChem CID 609765) has the molecular formula C8H9ClO4S2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-chloro-2,4-bis(methylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-2,4-bis(methylsulfonyl)benzene
PubChem CID609765
Molecular FormulaC8H9ClO4S2
Molecular Weight268.74 g/mol
Exact Mass267.96
IUPAC Name1-chloro-2,4-bis(methylsulfonyl)benzene
SMILESCS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C8H9ClO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3
InChIKeyUKDQQMUWOMVLCG-UHFFFAOYSA-N
XLogP1.15
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-bis(methylsulfonyl)benzene?
The IUPAC name of 1-chloro-2,4-bis(methylsulfonyl)benzene (CID 609765) is 1-chloro-2,4-bis(methylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-2,4-bis(methylsulfonyl)benzene?
The canonical SMILES for 1-chloro-2,4-bis(methylsulfonyl)benzene is CS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-chloro-2,4-bis(methylsulfonyl)benzene?
The InChIKey is UKDQQMUWOMVLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3.
What are the key properties of 1-chloro-2,4-bis(methylsulfonyl)benzene?
1-chloro-2,4-bis(methylsulfonyl)benzene has a molecular weight of 268.74 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-bis(methylsulfonyl)benzene is sourced from PubChem (CID 609765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).