2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid

C9H17NO5S — CID 129061841

IUPAC2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
SMILESCN1CCC(C(=O)OCCS(=O)(=O)O)CC1
InChIInChI=1S/C9H17NO5S/c1-10-4-2-8(3-5-10)9(11)15-6-7-16(12,13)14/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyYQVRINMJLBARTH-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.24
Rot. Bonds4

About 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid

2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid (PubChem CID 129061841) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
PubChem CID129061841
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
SMILESCN1CCC(C(=O)OCCS(=O)(=O)O)CC1
InChIInChI=1S/C9H17NO5S/c1-10-4-2-8(3-5-10)9(11)15-6-7-16(12,13)14/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyYQVRINMJLBARTH-UHFFFAOYSA-N
XLogP-0.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
The IUPAC name of 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid (CID 129061841) is 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid is CN1CCC(C(=O)OCCS(=O)(=O)O)CC1.
What is the InChIKey of 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
The InChIKey is YQVRINMJLBARTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-10-4-2-8(3-5-10)9(11)15-6-7-16(12,13)14/h8H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid has a molecular weight of 251.30 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 129061841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).