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101730-55-6 molecular structure
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1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid

ChemBase ID: 240734
Molecular Formular: C18H19NO4S
Molecular Mass: 345.41276
Monoisotopic Mass: 345.10347909
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)c1ccccc1
Canonical SMILES:
OC(=O)C1(CCN(CC1)S(=O)(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H19NO4S/c20-17(21)18(15-7-3-1-4-8-15)11-13-19(14-12-18)24(22,23)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21)
InChIKey:
BPUOHSNLBQSJJC-UHFFFAOYSA-N

Cite this record

CBID:240734 http://www.chembase.cn/molecule-240734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
IUPAC Traditional name
1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
Synonyms
4-phenyl-1-(phenylsulfonyl)piperidine-4-carboxylic acid
CAS Number
101730-55-6
MDL Number
MFCD06363744
PubChem SID
164296644
PubChem CID
2555963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11253 external link Add to cart Please log in.
Data Source Data ID
PubChem 2555963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6869674  H Acceptors
H Donor LogD (pH = 5.5) 0.9781607 
LogD (pH = 7.4) -0.52111936  Log P 2.7895577 
Molar Refractivity 90.9872 cm3 Polarizability 36.036613 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.611 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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