3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid

C9H19NO5S2 — CID 118052248

IUPAC3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid
SMILESCC(C(C)(C)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO5S2/c1-8(16(11,12)13)9(2,3)17(14,15)10-6-4-5-7-10/h8H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyYZODUSMXRQBRCW-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.47
Rot. Bonds4

About 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid

3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid (PubChem CID 118052248) has the molecular formula C9H19NO5S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid.

Molecular Properties

Compound Name3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid
PubChem CID118052248
Molecular FormulaC9H19NO5S2
Molecular Weight285.39 g/mol
Exact Mass285.07
IUPAC Name3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid
SMILESCC(C(C)(C)S(=O)(=O)N1CCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO5S2/c1-8(16(11,12)13)9(2,3)17(14,15)10-6-4-5-7-10/h8H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyYZODUSMXRQBRCW-UHFFFAOYSA-N
XLogP0.47
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid?
The IUPAC name of 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid (CID 118052248) is 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid.
What is the SMILES notation for 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid?
The canonical SMILES for 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid is CC(C(C)(C)S(=O)(=O)N1CCCC1)S(=O)(=O)O.
What is the InChIKey of 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid?
The InChIKey is YZODUSMXRQBRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S2/c1-8(16(11,12)13)9(2,3)17(14,15)10-6-4-5-7-10/h8H,4-7H2,1-3H3,(H,11,12,13).
What are the key properties of 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid?
3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid has a molecular weight of 285.39 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid is sourced from PubChem (CID 118052248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).