1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene

C14H12Cl2O2S — CID 173074233

IUPAC1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene
SMILESCc1ccc(S(=O)(=O)Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H12Cl2O2S/c1-10-2-5-13(6-3-10)19(17,18)9-11-8-12(15)4-7-14(11)16/h2-8H,9H2,1H3
InChIKeyJCWOIADIUYBTMU-UHFFFAOYSA-N
MW315.22 g/mol
LogP4.28
Rot. Bonds3

About 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene

1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene (PubChem CID 173074233) has the molecular formula C14H12Cl2O2S and a molecular weight of 315.22 g/mol. Its IUPAC name is 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene
PubChem CID173074233
Molecular FormulaC14H12Cl2O2S
Molecular Weight315.22 g/mol
Exact Mass313.99
IUPAC Name1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene
SMILESCc1ccc(S(=O)(=O)Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H12Cl2O2S/c1-10-2-5-13(6-3-10)19(17,18)9-11-8-12(15)4-7-14(11)16/h2-8H,9H2,1H3
InChIKeyJCWOIADIUYBTMU-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene?
The IUPAC name of 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene (CID 173074233) is 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene?
The canonical SMILES for 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene is Cc1ccc(S(=O)(=O)Cc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene?
The InChIKey is JCWOIADIUYBTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O2S/c1-10-2-5-13(6-3-10)19(17,18)9-11-8-12(15)4-7-14(11)16/h2-8H,9H2,1H3.
What are the key properties of 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene?
1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene has a molecular weight of 315.22 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 173074233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).