2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid

C7H12O6S2 — CID 61057238

IUPAC2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O6S2/c1-5(7(8)9)15(12,13)6-2-3-14(10,11)4-6/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyGGPAVHXNNPVPLK-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.94
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid

2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid (PubChem CID 61057238) has the molecular formula C7H12O6S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
PubChem CID61057238
Molecular FormulaC7H12O6S2
Molecular Weight256.30 g/mol
Exact Mass256.01
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12O6S2/c1-5(7(8)9)15(12,13)6-2-3-14(10,11)4-6/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyGGPAVHXNNPVPLK-UHFFFAOYSA-N
XLogP-0.94
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid
CID 66116145
2-cycloheptylsulfonylpropanoic acid
CID 82925993
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43351320
2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
CID 81227757
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
2-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]propanoic acid
CID 61454198
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252
methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
CID 66116046
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
2-[1-(1,1-dioxothian-4-yl)sulfonylazetidin-3-yl]propanoic acid
CID 116681750
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
CID 107144936

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid (CID 61057238) is 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid?
The InChIKey is GGPAVHXNNPVPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S2/c1-5(7(8)9)15(12,13)6-2-3-14(10,11)4-6/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid?
2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid has a molecular weight of 256.30 g/mol, XLogP of -0.94, 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)sulfonylpropanoic acid is sourced from PubChem (CID 61057238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).