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19580-36-0 molecular structure
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4-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

ChemBase ID: 12989
Molecular Formular: C12H16N2O4S
Molecular Mass: 284.33144
Monoisotopic Mass: 284.083078
SMILES and InChIs

SMILES:
C1N(CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)O)C
Canonical SMILES:
CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C12H16N2O4S/c1-13-6-8-14(9-7-13)19(17,18)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKey:
GTJAJCVRIVTFGC-UHFFFAOYSA-N

Cite this record

CBID:12989 http://www.chembase.cn/molecule-12989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
IUPAC Traditional name
4-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
Synonyms
4-(4-Methyl-piperazine-1-sulfonyl)-benzoic acid
CAS Number
19580-36-0
MDL Number
MFCD00551821
PubChem SID
160976296
PubChem CID
781184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 781184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4656005  H Acceptors
H Donor LogD (pH = 5.5) -1.8776181 
LogD (pH = 7.4) -2.777581  Log P -1.818288 
Molar Refractivity 71.3156 cm3 Polarizability 28.001621 Å3
Polar Surface Area 77.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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