sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate

C11H12NNaO4S — CID 140937929

IUPACsodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)[O-])C2)cc1.[Na+]
InChIInChI=1S/C11H13NO4S.Na/c1-8-2-4-10(5-3-8)17(15,16)12-6-9(7-12)11(13)14;/h2-5,9H,6-7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyCKOWGMFXZJUKRS-UHFFFAOYSA-M
MW277.28 g/mol
LogP-3.63
Rot. Bonds3

About sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate

sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate (PubChem CID 140937929) has the molecular formula C11H12NNaO4S and a molecular weight of 277.28 g/mol. Its IUPAC name is sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
PubChem CID140937929
Molecular FormulaC11H12NNaO4S
Molecular Weight277.28 g/mol
Exact Mass277.04
IUPAC Namesodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)[O-])C2)cc1.[Na+]
InChIInChI=1S/C11H13NO4S.Na/c1-8-2-4-10(5-3-8)17(15,16)12-6-9(7-12)11(13)14;/h2-5,9H,6-7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyCKOWGMFXZJUKRS-UHFFFAOYSA-M
XLogP-3.63
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371

Frequently Asked Questions

What is the IUPAC name of sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
The IUPAC name of sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate (CID 140937929) is sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate.
What is the SMILES notation for sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
The canonical SMILES for sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CC(C(=O)[O-])C2)cc1.[Na+].
What is the InChIKey of sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
The InChIKey is CKOWGMFXZJUKRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4S.Na/c1-8-2-4-10(5-3-8)17(15,16)12-6-9(7-12)11(13)14;/h2-5,9H,6-7H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate?
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate has a molecular weight of 277.28 g/mol, XLogP of -3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 140937929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).