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MFCD02656026 molecular structure
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2-[2-(4-chlorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

ChemBase ID: 280168
Molecular Formular: C17H16ClNO4S
Molecular Mass: 365.83124
Monoisotopic Mass: 365.04885668
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)c1ccc(cc1)Cl
Canonical SMILES:
OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C17H16ClNO4S/c18-13-5-7-14(8-6-13)24(22,23)19-10-9-12-3-1-2-4-15(12)16(19)11-17(20)21/h1-8,16H,9-11H2,(H,20,21)
InChIKey:
OJJBZIOUOASLBF-UHFFFAOYSA-N

Cite this record

CBID:280168 http://www.chembase.cn/molecule-280168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(4-chlorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
IUPAC Traditional name
[2-(4-chlorobenzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
Synonyms
{2-[(4-chlorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid
MDL Number
MFCD02656026
PubChem SID
180665699
PubChem CID
2928520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87252 external link Add to cart Please log in.
Data Source Data ID
PubChem 2928520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.737374  H Acceptors
H Donor LogD (pH = 5.5) 1.407101 
LogD (pH = 7.4) -0.120229475  Log P 3.1697981 
Molar Refractivity 91.1905 cm3 Polarizability 36.11038 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)
3.886 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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