1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene

C17H16F2O2S — CID 167695787

IUPAC1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene
SMILESCc1cc(CS(=O)(=O)C2CC2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C17H16F2O2S/c1-11-6-12(10-22(20,21)15-3-4-15)8-13(7-11)16-5-2-14(18)9-17(16)19/h2,5-9,15H,3-4,10H2,1H3
InChIKeyBBYFATLTEIAKMS-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.02
Rot. Bonds4

About 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene

1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene (PubChem CID 167695787) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene
PubChem CID167695787
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Name1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene
SMILESCc1cc(CS(=O)(=O)C2CC2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C17H16F2O2S/c1-11-6-12(10-22(20,21)15-3-4-15)8-13(7-11)16-5-2-14(18)9-17(16)19/h2,5-9,15H,3-4,10H2,1H3
InChIKeyBBYFATLTEIAKMS-UHFFFAOYSA-N
XLogP4.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene?
The IUPAC name of 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene (CID 167695787) is 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene is Cc1cc(CS(=O)(=O)C2CC2)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene?
The InChIKey is BBYFATLTEIAKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-11-6-12(10-22(20,21)15-3-4-15)8-13(7-11)16-5-2-14(18)9-17(16)19/h2,5-9,15H,3-4,10H2,1H3.
What are the key properties of 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene?
1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene has a molecular weight of 322.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylsulfonylmethyl)-5-methylphenyl]-2,4-difluorobenzene is sourced from PubChem (CID 167695787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).