1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene

C14H10F4O2S — CID 68587062

IUPAC1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H10F4O2S/c15-11-1-9(2-12(16)5-11)7-21(19,20)8-10-3-13(17)6-14(18)4-10/h1-6H,7-8H2
InChIKeyVWTSLCKENXNSAC-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.36
Rot. Bonds4

About 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene

1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene (PubChem CID 68587062) has the molecular formula C14H10F4O2S and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene
PubChem CID68587062
Molecular FormulaC14H10F4O2S
Molecular Weight318.29 g/mol
Exact Mass318.03
IUPAC Name1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H10F4O2S/c15-11-1-9(2-12(16)5-11)7-21(19,20)8-10-3-13(17)6-14(18)4-10/h1-6H,7-8H2
InChIKeyVWTSLCKENXNSAC-UHFFFAOYSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene?
The IUPAC name of 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene (CID 68587062) is 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene is O=S(=O)(Cc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene?
The InChIKey is VWTSLCKENXNSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4O2S/c15-11-1-9(2-12(16)5-11)7-21(19,20)8-10-3-13(17)6-14(18)4-10/h1-6H,7-8H2.
What are the key properties of 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene?
1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene has a molecular weight of 318.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methylsulfonylmethyl]-3,5-difluorobenzene is sourced from PubChem (CID 68587062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).