sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate

C14H18NNaO4S — CID 165454151

IUPACsodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
SMILESO=C(OCc1ccccc1)N1CCCCC1CS(=O)[O-].[Na+]
InChIInChI=1S/C14H19NO4S.Na/c16-14(19-10-12-6-2-1-3-7-12)15-9-5-4-8-13(15)11-20(17)18;/h1-3,6-7,13H,4-5,8-11H2,(H,17,18);/q;+1/p-1
InChIKeyLGTVGSLVNWMPCO-UHFFFAOYSA-M
MW319.36 g/mol
LogP-0.94
Rot. Bonds4

About sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate

sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate (PubChem CID 165454151) has the molecular formula C14H18NNaO4S and a molecular weight of 319.36 g/mol. Its IUPAC name is sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate.

Molecular Properties

Compound Namesodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
PubChem CID165454151
Molecular FormulaC14H18NNaO4S
Molecular Weight319.36 g/mol
Exact Mass319.09
IUPAC Namesodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
SMILESO=C(OCc1ccccc1)N1CCCCC1CS(=O)[O-].[Na+]
InChIInChI=1S/C14H19NO4S.Na/c16-14(19-10-12-6-2-1-3-7-12)15-9-5-4-8-13(15)11-20(17)18;/h1-3,6-7,13H,4-5,8-11H2,(H,17,18);/q;+1/p-1
InChIKeyLGTVGSLVNWMPCO-UHFFFAOYSA-M
XLogP-0.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 66564501
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate?
The IUPAC name of sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate (CID 165454151) is sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate.
What is the SMILES notation for sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate?
The canonical SMILES for sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate is O=C(OCc1ccccc1)N1CCCCC1CS(=O)[O-].[Na+].
What is the InChIKey of sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate?
The InChIKey is LGTVGSLVNWMPCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO4S.Na/c16-14(19-10-12-6-2-1-3-7-12)15-9-5-4-8-13(15)11-20(17)18;/h1-3,6-7,13H,4-5,8-11H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate?
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate has a molecular weight of 319.36 g/mol, XLogP of -0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate is sourced from PubChem (CID 165454151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).