3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C16H13F4NO4S — CID 122422467

IUPAC3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1cc(C(N)=O)ccc1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C16H13F4NO4S/c1-26(23,24)13-8-10(14(21)22)4-7-12(13)9-2-5-11(6-3-9)25-16(19,20)15(17)18/h2-8,15H,1H3,(H2,21,22)
InChIKeyVNBDPWFBLLOSSF-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.09
Rot. Bonds6

About 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 122422467) has the molecular formula C16H13F4NO4S and a molecular weight of 391.34 g/mol. Its IUPAC name is 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID122422467
Molecular FormulaC16H13F4NO4S
Molecular Weight391.34 g/mol
Exact Mass391.05
IUPAC Name3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCS(=O)(=O)c1cc(C(N)=O)ccc1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C16H13F4NO4S/c1-26(23,24)13-8-10(14(21)22)4-7-12(13)9-2-5-11(6-3-9)25-16(19,20)15(17)18/h2-8,15H,1H3,(H2,21,22)
InChIKeyVNBDPWFBLLOSSF-UHFFFAOYSA-N
XLogP3.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 122422467) is 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is CS(=O)(=O)c1cc(C(N)=O)ccc1-c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is VNBDPWFBLLOSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO4S/c1-26(23,24)13-8-10(14(21)22)4-7-12(13)9-2-5-11(6-3-9)25-16(19,20)15(17)18/h2-8,15H,1H3,(H2,21,22).
What are the key properties of 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 391.34 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 122422467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).