1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene

C14H11Cl2FO2S — CID 573044

IUPAC1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1cc(S(=O)(=O)Cc2cccc(F)c2)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2FO2S/c1-9-5-14(13(16)7-12(9)15)20(18,19)8-10-3-2-4-11(17)6-10/h2-7H,8H2,1H3
InChIKeyQSDLBBICUQEPCZ-UHFFFAOYSA-N
MW333.21 g/mol
LogP4.41
Rot. Bonds3

About 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene

1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene (PubChem CID 573044) has the molecular formula C14H11Cl2FO2S and a molecular weight of 333.21 g/mol. Its IUPAC name is 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene
PubChem CID573044
Molecular FormulaC14H11Cl2FO2S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene
SMILESCc1cc(S(=O)(=O)Cc2cccc(F)c2)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2FO2S/c1-9-5-14(13(16)7-12(9)15)20(18,19)8-10-3-2-4-11(17)6-10/h2-7H,8H2,1H3
InChIKeyQSDLBBICUQEPCZ-UHFFFAOYSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.41
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-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene?
The IUPAC name of 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene (CID 573044) is 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene is Cc1cc(S(=O)(=O)Cc2cccc(F)c2)c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene?
The InChIKey is QSDLBBICUQEPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FO2S/c1-9-5-14(13(16)7-12(9)15)20(18,19)8-10-3-2-4-11(17)6-10/h2-7H,8H2,1H3.
What are the key properties of 1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene?
1,5-dichloro-2-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene has a molecular weight of 333.21 g/mol, XLogP of 4.41, 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-[(3-fluorophenyl)methylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 573044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).