2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid

C8H13NO6S2 — CID 90414367

IUPAC2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
SMILESCS(=O)(=O)N1CC2(C1)C(C(=O)O)CCS2(=O)=O
InChIInChI=1S/C8H13NO6S2/c1-16(12,13)9-4-8(5-9)6(7(10)11)2-3-17(8,14)15/h6H,2-5H2,1H3,(H,10,11)
InChIKeyOEBMTHMOYJGNNO-UHFFFAOYSA-N
MW283.33 g/mol
LogP-1.48
Rot. Bonds2

About 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid

2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 90414367) has the molecular formula C8H13NO6S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID90414367
Molecular FormulaC8H13NO6S2
Molecular Weight283.33 g/mol
Exact Mass283.02
IUPAC Name2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
SMILESCS(=O)(=O)N1CC2(C1)C(C(=O)O)CCS2(=O)=O
InChIInChI=1S/C8H13NO6S2/c1-16(12,13)9-4-8(5-9)6(7(10)11)2-3-17(8,14)15/h6H,2-5H2,1H3,(H,10,11)
InChIKeyOEBMTHMOYJGNNO-UHFFFAOYSA-N
XLogP-1.48
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Tert-butoxycarbonyl)-5-thia-2-azaspiro[3.4]octane-8-carboxylic acid 5,5-dioxide
CID 72207476
Methyl 2-methylsulfanyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylate
CID 169640232
2-[1-(1,1-Dioxothian-4-yl)sulfonylazetidin-3-yl]acetic acid
CID 64617643
2-[1-(2-Methylsulfonylethylsulfonyl)azetidin-3-yl]acetic acid
CID 64617830
2-[1-(1,1-Dioxothiolan-3-yl)sulfonylazetidin-3-yl]acetic acid
CID 64618014
(8S)-2-tert-butoxycarbonyl-5,5-dioxo-5thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 95757515
(8R)-2-tert-butoxycarbonyl-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 95757516
2-[1-[2-(1,1-Dioxothiolan-3-yl)acetyl]azetidin-3-yl]propanoic acid
CID 116681261
2-[1-(1,1-Dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid
CID 116681750
2-[1-(1,1-Dioxothiolan-3-yl)sulfonylazetidin-3-yl]propanoic acid
CID 116681776
2-[1-(2-Methylsulfonylethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681786
(8R)-5,5-dioxo-5lambda6-thia-2-azaspiro[3.4]octane-8-carboxylic acid
CID 129321597

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid (CID 90414367) is 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid is CS(=O)(=O)N1CC2(C1)C(C(=O)O)CCS2(=O)=O.
What is the InChIKey of 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is OEBMTHMOYJGNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S2/c1-16(12,13)9-4-8(5-9)6(7(10)11)2-3-17(8,14)15/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid?
2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 90414367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).