6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one

C16H14F3NO5S — CID 121155728

IUPAC6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)cc(=O)o1
InChIInChI=1S/C16H14F3NO5S/c1-10-6-12(7-15(21)24-10)25-13-8-20(9-13)26(22,23)14-4-2-11(3-5-14)16(17,18)19/h2-7,13H,8-9H2,1H3
InChIKeyHMVITTCTRUJUOM-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.42
Rot. Bonds4

About 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one

6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one (PubChem CID 121155728) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
PubChem CID121155728
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)cc(=O)o1
InChIInChI=1S/C16H14F3NO5S/c1-10-6-12(7-15(21)24-10)25-13-8-20(9-13)26(22,23)14-4-2-11(3-5-14)16(17,18)19/h2-7,13H,8-9H2,1H3
InChIKeyHMVITTCTRUJUOM-UHFFFAOYSA-N
XLogP2.42
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one (CID 121155728) is 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one is Cc1cc(OC2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)cc(=O)o1.
What is the InChIKey of 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one?
The InChIKey is HMVITTCTRUJUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-10-6-12(7-15(21)24-10)25-13-8-20(9-13)26(22,23)14-4-2-11(3-5-14)16(17,18)19/h2-7,13H,8-9H2,1H3.
What are the key properties of 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one?
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one has a molecular weight of 389.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one is sourced from PubChem (CID 121155728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).