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MFCD02093532 molecular structure
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2,5-diisothiocyanatobenzene-1-sulfonic acid hydrate

ChemBase ID: 91323
Molecular Formular: C8H6N2O4S3
Molecular Mass: 290.33924
Monoisotopic Mass: 289.94896968
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(ccc(c1)N=C=S)N=C=S)O.O
Canonical SMILES:
S=C=Nc1ccc(c(c1)S(=O)(=O)O)N=C=S.O
InChI:
InChI=1S/C8H4N2O3S3.H2O/c11-16(12,13)8-3-6(9-4-14)1-2-7(8)10-5-15;/h1-3H,(H,11,12,13);1H2
InChIKey:
CSRFDANFXZPKGU-UHFFFAOYSA-N

Cite this record

CBID:91323 http://www.chembase.cn/molecule-91323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-diisothiocyanatobenzene-1-sulfonic acid hydrate
IUPAC Traditional name
2,5-diisothiocyanatobenzenesulfonic acid hydrate
Synonyms
2,5-Diisothiocyanatobenzenesulphonic acid dihydrate 95%+
MDL Number
MFCD02093532
PubChem SID
162078027
PubChem CID
44119683

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 44119683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.82177085 
LogD (pH = 7.4) 0.8214088  Log P 2.982033 
Molar Refractivity 70.8063 cm3 Polarizability 26.330153 Å3
Polar Surface Area 79.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa -3.8543162 
H Acceptors

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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