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MFCD08445588 molecular structure
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4-(benzenesulfonyl)-3-nitroaniline

ChemBase ID: 74368
Molecular Formular: C12H10N2O4S
Molecular Mass: 278.2838
Monoisotopic Mass: 278.03612781
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccccc1)c1ccc(cc1[N+](=O)[O-])N
Canonical SMILES:
Nc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C12H10N2O4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H,13H2
InChIKey:
BZXUSYDVDLVGRU-UHFFFAOYSA-N

Cite this record

CBID:74368 http://www.chembase.cn/molecule-74368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzenesulfonyl)-3-nitroaniline
IUPAC Traditional name
4-(benzenesulfonyl)-3-nitroaniline
Synonyms
[3-Nitro-4-phenylsulphonylaniline]
4-Amino-2-nitrodiphenyl sulphone
MDL Number
MFCD08445588
PubChem SID
162039287
PubChem CID
19983415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 19983415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.0391388  Molar Refractivity 71.6153 cm3
Polarizability 27.429834 Å3 Polar Surface Area 105.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 19.541893  H Acceptors
H Donor LogD (pH = 5.5) 2.0391343 
LogD (pH = 7.4) 2.0391386 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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