4-phenylmethoxypiperidine-1-sulfonic acid

C12H17NO4S — CID 174878483

IUPAC4-phenylmethoxypiperidine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C12H17NO4S/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15,16)
InChIKeySBMVJSIMVQQVFK-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.47
Rot. Bonds4

About 4-phenylmethoxypiperidine-1-sulfonic acid

4-phenylmethoxypiperidine-1-sulfonic acid (PubChem CID 174878483) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-phenylmethoxypiperidine-1-sulfonic acid.

Molecular Properties

Compound Name4-phenylmethoxypiperidine-1-sulfonic acid
PubChem CID174878483
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-phenylmethoxypiperidine-1-sulfonic acid
SMILESO=S(=O)(O)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C12H17NO4S/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15,16)
InChIKeySBMVJSIMVQQVFK-UHFFFAOYSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
methyl 4-(4-phenylmethoxypiperidin-1-yl)sulfonyloxane-4-carboxylate
CID 18723313
3-phenylmethoxyazetidine-1-sulfonyl fluoride
CID 134969133
2-[(4-phenylmethoxypiperidin-1-yl)methyl]isoindole-1,3-dione
CID 17416201
4-(4-phenylmethoxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120672848
azane;cyclopentyloxymethylbenzene
CID 69411306
2-amino-2-phenyl-1-(4-phenylmethoxypiperidin-1-yl)propan-1-one
CID 120587581
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxypiperidine-1-sulfonic acid?
The IUPAC name of 4-phenylmethoxypiperidine-1-sulfonic acid (CID 174878483) is 4-phenylmethoxypiperidine-1-sulfonic acid.
What is the SMILES notation for 4-phenylmethoxypiperidine-1-sulfonic acid?
The canonical SMILES for 4-phenylmethoxypiperidine-1-sulfonic acid is O=S(=O)(O)N1CCC(OCc2ccccc2)CC1.
What is the InChIKey of 4-phenylmethoxypiperidine-1-sulfonic acid?
The InChIKey is SBMVJSIMVQQVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15,16).
What are the key properties of 4-phenylmethoxypiperidine-1-sulfonic acid?
4-phenylmethoxypiperidine-1-sulfonic acid has a molecular weight of 271.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxypiperidine-1-sulfonic acid is sourced from PubChem (CID 174878483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).