(3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C14H16F3NO5S — CID 58673077

IUPAC(3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(O)C1)C(F)(F)F
InChIInChI=1S/C14H16F3NO5S/c1-8(14(15,16)17)23-12-4-3-10(24(2,21)22)5-11(12)13(20)18-6-9(19)7-18/h3-5,8-9,19H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyGQUNQUKBSISREE-QMMMGPOBSA-N
MW367.35 g/mol
LogP1.24
Rot. Bonds4

About (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

(3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 58673077) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID58673077
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Name(3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(O)C1)C(F)(F)F
InChIInChI=1S/C14H16F3NO5S/c1-8(14(15,16)17)23-12-4-3-10(24(2,21)22)5-11(12)13(20)18-6-9(19)7-18/h3-5,8-9,19H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyGQUNQUKBSISREE-QMMMGPOBSA-N
XLogP1.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 58673077) is (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(O)C1)C(F)(F)F.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is GQUNQUKBSISREE-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-8(14(15,16)17)23-12-4-3-10(24(2,21)22)5-11(12)13(20)18-6-9(19)7-18/h3-5,8-9,19H,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
(3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 367.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 58673077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).