2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene

C20H22Cl2O2S — CID 153404172

IUPAC2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene
SMILESCC1CCC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C20H22Cl2O2S/c1-14-2-4-15(5-3-14)13-25(23,24)18-9-6-16(7-10-18)19-11-8-17(21)12-20(19)22/h6-12,14-15H,2-5,13H2,1H3
InChIKeyISCNMEAFNKGKAD-UHFFFAOYSA-N
MW397.37 g/mol
LogP6.26
Rot. Bonds4

About 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene

2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene (PubChem CID 153404172) has the molecular formula C20H22Cl2O2S and a molecular weight of 397.37 g/mol. Its IUPAC name is 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene.

Molecular Properties

Compound Name2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene
PubChem CID153404172
Molecular FormulaC20H22Cl2O2S
Molecular Weight397.37 g/mol
Exact Mass396.07
IUPAC Name2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene
SMILESCC1CCC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C20H22Cl2O2S/c1-14-2-4-15(5-3-14)13-25(23,24)18-9-6-16(7-10-18)19-11-8-17(21)12-20(19)22/h6-12,14-15H,2-5,13H2,1H3
InChIKeyISCNMEAFNKGKAD-UHFFFAOYSA-N
XLogP6.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene?
The IUPAC name of 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene (CID 153404172) is 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene.
What is the SMILES notation for 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene?
The canonical SMILES for 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene is CC1CCC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene?
The InChIKey is ISCNMEAFNKGKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2O2S/c1-14-2-4-15(5-3-14)13-25(23,24)18-9-6-16(7-10-18)19-11-8-17(21)12-20(19)22/h6-12,14-15H,2-5,13H2,1H3.
What are the key properties of 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene?
2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene has a molecular weight of 397.37 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-[4-[(4-methylcyclohexyl)methylsulfonyl]phenyl]benzene is sourced from PubChem (CID 153404172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).