4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene

C14H12Cl2O4S3 — CID 133324014

IUPAC4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene
SMILESCS(=O)(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12Cl2O4S3/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-11(15)12(16)7-9/h3-8H,1-2H3
InChIKeyWONMTHNSIXDAJX-UHFFFAOYSA-N
MW411.35 g/mol
LogP3.95
Rot. Bonds4

About 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene

4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene (PubChem CID 133324014) has the molecular formula C14H12Cl2O4S3 and a molecular weight of 411.35 g/mol. Its IUPAC name is 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene
PubChem CID133324014
Molecular FormulaC14H12Cl2O4S3
Molecular Weight411.35 g/mol
Exact Mass409.93
IUPAC Name4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene
SMILESCS(=O)(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12Cl2O4S3/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-11(15)12(16)7-9/h3-8H,1-2H3
InChIKeyWONMTHNSIXDAJX-UHFFFAOYSA-N
XLogP3.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene?
The IUPAC name of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene (CID 133324014) is 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene.
What is the SMILES notation for 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene?
The canonical SMILES for 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene is CS(=O)(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene?
The InChIKey is WONMTHNSIXDAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O4S3/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-11(15)12(16)7-9/h3-8H,1-2H3.
What are the key properties of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene?
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene has a molecular weight of 411.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene is sourced from PubChem (CID 133324014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).