2-methylpropyl piperidine-4-sulfonate

C9H19NO3S — CID 177194986

IUPAC2-methylpropyl piperidine-4-sulfonate
SMILESCC(C)COS(=O)(=O)C1CCNCC1
InChIInChI=1S/C9H19NO3S/c1-8(2)7-13-14(11,12)9-3-5-10-6-4-9/h8-10H,3-7H2,1-2H3
InChIKeyYZDAXYPOLAHKGT-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.74
Rot. Bonds4

About 2-methylpropyl piperidine-4-sulfonate

2-methylpropyl piperidine-4-sulfonate (PubChem CID 177194986) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-methylpropyl piperidine-4-sulfonate.

Molecular Properties

Compound Name2-methylpropyl piperidine-4-sulfonate
PubChem CID177194986
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-methylpropyl piperidine-4-sulfonate
SMILESCC(C)COS(=O)(=O)C1CCNCC1
InChIInChI=1S/C9H19NO3S/c1-8(2)7-13-14(11,12)9-3-5-10-6-4-9/h8-10H,3-7H2,1-2H3
InChIKeyYZDAXYPOLAHKGT-UHFFFAOYSA-N
XLogP0.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

lithium 2-methylpropyl sulfate
CID 158872210
N-(1-methoxypropan-2-yl)-N-methylpyrrolidine-3-sulfonamide
CID 65421782
potassium piperidin-4-ylsulfonylazanide
CID 162305619
4-propan-2-ylsulfonylazepane
CID 115070337
2-methylpropyl piperidin-4-ylmethyl carbonate
CID 79338526
N-[3-[methyl(propan-2-yl)amino]propyl]piperidine-4-sulfonamide
CID 106049193
2-methylpropyl sulfamate
CID 10219546
N-(4-methylpentan-2-yl)pyrrolidine-3-sulfonamide
CID 65420704
N-(3-methylbutyl)pyrrolidine-3-sulfonamide
CID 65421561
N,N-bis(2-ethoxyethyl)piperidine-4-sulfonamide
CID 82952228
2-methylpropyl N-(2-methylpropyl)-N-piperidin-4-ylcarbamate
CID 15676966
2-methylpropyl 3-piperidin-4-yloxypropanoate
CID 63869912

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl piperidine-4-sulfonate?
The IUPAC name of 2-methylpropyl piperidine-4-sulfonate (CID 177194986) is 2-methylpropyl piperidine-4-sulfonate.
What is the SMILES notation for 2-methylpropyl piperidine-4-sulfonate?
The canonical SMILES for 2-methylpropyl piperidine-4-sulfonate is CC(C)COS(=O)(=O)C1CCNCC1.
What is the InChIKey of 2-methylpropyl piperidine-4-sulfonate?
The InChIKey is YZDAXYPOLAHKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8(2)7-13-14(11,12)9-3-5-10-6-4-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-methylpropyl piperidine-4-sulfonate?
2-methylpropyl piperidine-4-sulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl piperidine-4-sulfonate is sourced from PubChem (CID 177194986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).