3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid

C11H11F2NO3S — CID 66912532

IUPAC3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CS(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C11H11F2NO3S/c12-8-1-2-10(9(13)3-8)18(17)6-7-4-14(5-7)11(15)16/h1-3,7H,4-6H2,(H,15,16)
InChIKeySKOVWRYGJJRPFO-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.68
Rot. Bonds3

About 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid

3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid (PubChem CID 66912532) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid
PubChem CID66912532
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CS(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C11H11F2NO3S/c12-8-1-2-10(9(13)3-8)18(17)6-7-4-14(5-7)11(15)16/h1-3,7H,4-6H2,(H,15,16)
InChIKeySKOVWRYGJJRPFO-UHFFFAOYSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-((4-Fluorophenyl)thio)-1-(3-(isobutylsulfonyl)azetidin-1-yl)ethanone
CID 76148707
Tert-butyl 3-[fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978363
Tert-butyl 3-[difluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylate
CID 21978364
tert-Butyl 3-{[(4-fluorophenyl)sulfonyl]methyl}azetidine-1-carboxylate
CID 21978381
Tert-butyl 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylate
CID 21978398
Tert-butyl 3-[(2,4-difluorophenyl)sulfanylmethyl]azetidine-1-carboxylate
CID 21978424
3-[Fluoro-(4-fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
CID 66912269
3-[(2,4-Difluorophenyl)sulfanylmethyl]azetidine-1-carboxylic acid
CID 66912343
3-[(4-Fluorophenyl)sulfonylmethyl]azetidine-1-carboxylic acid
CID 66912372
(2Z)-2-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
CID 67017197
2-[Benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylic acid
CID 67017198
2-(4-Fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxylic acid
CID 67816069

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid (CID 66912532) is 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid is O=C(O)N1CC(CS(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid?
The InChIKey is SKOVWRYGJJRPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-8-1-2-10(9(13)3-8)18(17)6-7-4-14(5-7)11(15)16/h1-3,7H,4-6H2,(H,15,16).
What are the key properties of 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid?
3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)sulfinylmethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 66912532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).