4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid

C10H17NO7S2 — CID 66235755

IUPAC4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C1COCC1C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO7S2/c1-11(9-5-18-4-8(9)10(12)13)20(16,17)7-2-3-19(14,15)6-7/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyVUCIJNFLZXVRPP-UHFFFAOYSA-N
MW327.38 g/mol
LogP-1.47
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid

4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66235755) has the molecular formula C10H17NO7S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66235755
Molecular FormulaC10H17NO7S2
Molecular Weight327.38 g/mol
Exact Mass327.04
IUPAC Name4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C1COCC1C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO7S2/c1-11(9-5-18-4-8(9)10(12)13)20(16,17)7-2-3-19(14,15)6-7/h7-9H,2-6H2,1H3,(H,12,13)
InChIKeyVUCIJNFLZXVRPP-UHFFFAOYSA-N
XLogP-1.47
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[azepan-1-ylsulfonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235556
4-[(1,1-dioxothian-4-yl)-propylamino]oxolane-3-carboxylic acid
CID 66251366
N-methyl-1,1-dioxo-N-phenylthiolane-3-sulfonamide
CID 16957631
2-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]benzoic acid
CID 43172795
4-[[butyl(methyl)sulfamoyl]-methylamino]oxolane-3-carboxylic acid
CID 66236778
4-[3-methoxypropylsulfonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236776
(3S)-N-butyl-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 40512968
4-[methyl-[(4-methylcyclohexyl)methyl]amino]oxolane-3-carboxylic acid
CID 66266491
4-[(2-hydroxycycloheptyl)-methylamino]oxolane-3-carboxylic acid
CID 66238217
(3R)-N-(furan-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 7540591
(3S)-N-(furan-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 7540593
4-[methyl(oxolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 66238015

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid (CID 66235755) is 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid is CN(C1COCC1C(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is VUCIJNFLZXVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO7S2/c1-11(9-5-18-4-8(9)10(12)13)20(16,17)7-2-3-19(14,15)6-7/h7-9H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid?
4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of -1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)sulfonyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).