2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid

C8H15NO6S2 — CID 64617830

IUPAC2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C8H15NO6S2/c1-16(12,13)2-3-17(14,15)9-5-7(6-9)4-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyAQPFILZSLHIMQY-UHFFFAOYSA-N
MW285.34 g/mol
LogP-1.23
Rot. Bonds6

About 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid

2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid (PubChem CID 64617830) has the molecular formula C8H15NO6S2 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid
PubChem CID64617830
Molecular FormulaC8H15NO6S2
Molecular Weight285.34 g/mol
Exact Mass285.03
IUPAC Name2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C8H15NO6S2/c1-16(12,13)2-3-17(14,15)9-5-7(6-9)4-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyAQPFILZSLHIMQY-UHFFFAOYSA-N
XLogP-1.23
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid (CID 64617830) is 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid is CS(=O)(=O)CCS(=O)(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid?
The InChIKey is AQPFILZSLHIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S2/c1-16(12,13)2-3-17(14,15)9-5-7(6-9)4-8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid?
2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid has a molecular weight of 285.34 g/mol, XLogP of -1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64617830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).