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10252-65-0 molecular structure
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4-(propylsulfamoyl)benzoic acid

ChemBase ID: 312217
Molecular Formular: C10H13NO4S
Molecular Mass: 243.27952
Monoisotopic Mass: 243.0565289
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(C(=O)O)cc1)NCCC
Canonical SMILES:
CCCNS(=O)(=O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C10H13NO4S/c1-2-7-11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
InChIKey:
WEXMBOAZBOVQSM-UHFFFAOYSA-N

Cite this record

CBID:312217 http://www.chembase.cn/molecule-312217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(propylsulfamoyl)benzoic acid
IUPAC Traditional name
4-(propylsulfamoyl)benzoic acid
Synonyms
4-[(propylamino)sulfonyl]benzoic acid
CAS Number
10252-65-0
MDL Number
MFCD05804383

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6141569  LogD (pH = 7.4) -2.0238407 
Log P 1.3398659  Molar Refractivity 59.6414 cm3
Polarizability 23.52938 Å3 Polar Surface Area 83.47 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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