1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid

C10H17NO6S2 — CID 63030464

IUPAC1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H17NO6S2/c12-10(13)8-1-4-11(7-8)19(16,17)9-2-5-18(14,15)6-3-9/h8-9H,1-7H2,(H,12,13)
InChIKeyZOQSYLRCUGWKMN-UHFFFAOYSA-N
MW311.38 g/mol
LogP-0.70
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid

1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63030464) has the molecular formula C10H17NO6S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63030464
Molecular FormulaC10H17NO6S2
Molecular Weight311.38 g/mol
Exact Mass311.05
IUPAC Name1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H17NO6S2/c12-10(13)8-1-4-11(7-8)19(16,17)9-2-5-18(14,15)6-3-9/h8-9H,1-7H2,(H,12,13)
InChIKeyZOQSYLRCUGWKMN-UHFFFAOYSA-N
XLogP-0.70
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 63030464) is 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is ZOQSYLRCUGWKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S2/c12-10(13)8-1-4-11(7-8)19(16,17)9-2-5-18(14,15)6-3-9/h8-9H,1-7H2,(H,12,13).
What are the key properties of 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid?
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).