methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate

C9H17NO3S — CID 174541535

IUPACmethyl 3-piperidin-3-ylprop-2-ene-1-sulfonate
SMILESCOS(=O)(=O)CC=CC1CCCNC1
InChIInChI=1S/C9H17NO3S/c1-13-14(11,12)7-3-5-9-4-2-6-10-8-9/h3,5,9-10H,2,4,6-8H2,1H3
InChIKeyGUVNLPPKGRMQOJ-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.52
Rot. Bonds4

About methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate

methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate (PubChem CID 174541535) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-piperidin-3-ylprop-2-ene-1-sulfonate
PubChem CID174541535
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-piperidin-3-ylprop-2-ene-1-sulfonate
SMILESCOS(=O)(=O)CC=CC1CCCNC1
InChIInChI=1S/C9H17NO3S/c1-13-14(11,12)7-3-5-9-4-2-6-10-8-9/h3,5,9-10H,2,4,6-8H2,1H3
InChIKeyGUVNLPPKGRMQOJ-UHFFFAOYSA-N
XLogP0.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate?
The IUPAC name of methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate (CID 174541535) is methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate.
What is the SMILES notation for methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate?
The canonical SMILES for methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate is COS(=O)(=O)CC=CC1CCCNC1.
What is the InChIKey of methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate?
The InChIKey is GUVNLPPKGRMQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-13-14(11,12)7-3-5-9-4-2-6-10-8-9/h3,5,9-10H,2,4,6-8H2,1H3.
What are the key properties of methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate?
methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate has a molecular weight of 219.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate is sourced from PubChem (CID 174541535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).