2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid

C8H14O6S2 — CID 81227757

IUPAC2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S2/c1-8(2,7(9)10)16(13,14)6-3-4-15(11,12)5-6/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyDEKKFCZOVCUYFZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.55
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid

2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid (PubChem CID 81227757) has the molecular formula C8H14O6S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
PubChem CID81227757
Molecular FormulaC8H14O6S2
Molecular Weight270.33 g/mol
Exact Mass270.02
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S2/c1-8(2,7(9)10)16(13,14)6-3-4-15(11,12)5-6/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyDEKKFCZOVCUYFZ-UHFFFAOYSA-N
XLogP-0.55
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid (CID 81227757) is 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid?
The InChIKey is DEKKFCZOVCUYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S2/c1-8(2,7(9)10)16(13,14)6-3-4-15(11,12)5-6/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid?
2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid has a molecular weight of 270.33 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 81227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).