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76697-50-2 molecular structure
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2-(propane-2-sulfonyl)aniline

ChemBase ID: 70705
Molecular Formular: C9H13NO2S
Molecular Mass: 199.27002
Monoisotopic Mass: 199.06669966
SMILES and InChIs

SMILES:
c1(c(cccc1)S(=O)(=O)C(C)C)N
Canonical SMILES:
Nc1ccccc1S(=O)(=O)C(C)C
InChI:
InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChIKey:
GMLAMRMKROYXNZ-UHFFFAOYSA-N

Cite this record

CBID:70705 http://www.chembase.cn/molecule-70705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propane-2-sulfonyl)aniline
IUPAC Traditional name
2-(propane-2-sulfonyl)aniline
Synonyms
1-Amino-2-(isopropylsulphonyl)benzene
1-Amino-2-(isopropylsulphonyl)benzene
2-(Isopropylsulphonyl)aniline 98%
2-(propane-2-sulfonyl)aniline
CAS Number
76697-50-2
MDL Number
MFCD08445603
PubChem SID
162036418
PubChem CID
12646366

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.757538  H Acceptors
H Donor LogD (pH = 5.5) 1.0623713 
LogD (pH = 7.4) 1.0623896  Log P 1.0623899 
Molar Refractivity 53.7634 cm3 Polarizability 21.134281 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.612 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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