3,7-Diaminodibenzothiophene-5,5-dioxide

HCID 80412CAS 30508-11-3

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Basic information

Standard SMILES: Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1-2
InChIKey: FUXZRRZSHWQAAA-UHFFFAOYSA-N
Molecular formula: C12H10N2O2S
Average molar mass: 246.29 g/mol
Monoisotopic mass: 246.04629856

Names & identifiers

Preferred name: 3,7-Diaminodibenzothiophene-5,5-dioxide
IUPAC: 5,5-dioxodibenzothiophene-3,7-diamine
English name: dibenzo[b,d]thiophene-3,7-diamine 5,5-dioxide
Molecular formula: C12H10N2O2S
Molecular weight: 246.285

Names & synonyms

6259-19-43,7-Diaminodiphenylene sulfone3,7-Diaminodibenzothiophene-5,5-dioxide3,7-Dibenzothiophenediamine, 5,5-dioxideGK5ZWW77NXNSC-13966RefChem:1066118Benzidine sulfone3,7-Diaminodibenzo[b,d]thiophene 5,5-dioxide5,5-dioxodibenzothiophene-3,7-diamineDibenzo[b,d]thiophene-3,7-diamine 5,5-dioxideUSAF ND-67

Show more names

3,7-diaminodibenzothiophene sulfone3,7-diaminodibenzenebenzo[b,d]thiophene-5,5-dioxy

2,7-DiaminodiphenylenesulfoneNSC 13966Biphenylene sulfone, 3,7-diamino-MFCD00159114NSC13966dibenzo[b,d]thiophene-3,7-diamine, 5,5-dioxide7-amino-5,5-dioxidodibenzo[b,d]thien-3-ylamine3,7-Diamino-5H-5lambda~6~-dibenzo[b,d]thiophene-5,5-dione

Database identifiers

CAS: 30508-11-3、6259-19-4
PubChem CID: 80412
DTXSID: DTXSID90978163
ChEMBL: CHEMBL2005985
UNII: GK5ZWW77NX

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 94.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 17
Formal charge: 0
Complexity: 371

Physicochemical properties

Melting point: 327 °C · 327 °C(Solv: acetone (67-64-1))
Boiling point: 603.8 · 603.8±48.0 °C(Predicted)
Density: 1.544 · 1.544±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 3 · 3.00±0.20(Predicted)
Appearance: Light yellow to green yellow Solid
InChI: InChI=1S/C12H10N2O2S/c13-7-1-3-9-10-4-2-8(14)6-12(10)17(15,16)11(9)5-7/h1-6H,13-14H2
InChIKey: FUXZRRZSHWQAAA-UHFFFAOYSA-N
SMILES: C12=CC(N)=CC=C1C1=CC=C(N)C=C1S2(=O)=O
FDA UNII: 5 ZWW77NX · GK5ZWW77NX
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338