1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene

C14H10Cl3FO2S — CID 588750

IUPAC1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl3FO2S/c1-8-5-14(12(17)6-11(8)16)21(19,20)7-9-10(15)3-2-4-13(9)18/h2-6H,7H2,1H3
InChIKeyQUHDWGOSZKFDED-UHFFFAOYSA-N
MW367.66 g/mol
LogP5.07
Rot. Bonds3

About 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene

1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene (PubChem CID 588750) has the molecular formula C14H10Cl3FO2S and a molecular weight of 367.66 g/mol. Its IUPAC name is 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene
PubChem CID588750
Molecular FormulaC14H10Cl3FO2S
Molecular Weight367.66 g/mol
Exact Mass365.95
IUPAC Name1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl3FO2S/c1-8-5-14(12(17)6-11(8)16)21(19,20)7-9-10(15)3-2-4-13(9)18/h2-6H,7H2,1H3
InChIKeyQUHDWGOSZKFDED-UHFFFAOYSA-N
XLogP5.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.66
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene (CID 588750) is 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene is Cc1cc(S(=O)(=O)Cc2c(F)cccc2Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene?
The InChIKey is QUHDWGOSZKFDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3FO2S/c1-8-5-14(12(17)6-11(8)16)21(19,20)7-9-10(15)3-2-4-13(9)18/h2-6H,7H2,1H3.
What are the key properties of 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene?
1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene has a molecular weight of 367.66 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 588750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).