2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid

C12H15NO4S — CID 64618229

IUPAC2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
SMILESCc1cccc(S(=O)(=O)N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C12H15NO4S/c1-9-3-2-4-11(5-9)18(16,17)13-7-10(8-13)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,14,15)
InChIKeyMPQJBXAQEQEOJF-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.09
Rot. Bonds4

About 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid

2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64618229) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64618229
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
SMILESCc1cccc(S(=O)(=O)N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C12H15NO4S/c1-9-3-2-4-11(5-9)18(16,17)13-7-10(8-13)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,14,15)
InChIKeyMPQJBXAQEQEOJF-UHFFFAOYSA-N
XLogP1.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
2-[1-(3,4-dichlorophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618221
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
lithium;fluoro 1-(3-methylphenyl)sulfonylazetidine-3-carboxylate;hydride
CID 175429847
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64616409
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
2-[1-(3-fluoro-4-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 82846592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid (CID 64618229) is 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid is Cc1cccc(S(=O)(=O)N2CC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is MPQJBXAQEQEOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-3-2-4-11(5-9)18(16,17)13-7-10(8-13)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64618229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).