3,7-diaminodibenzothiophene-2,8-disulfonic acid

C12H10N2O6S3 — CID 18692747

IUPAC3,7-diaminodibenzothiophene-2,8-disulfonic acid
SMILESNc1cc2sc3cc(N)c(S(=O)(=O)O)cc3c2cc1S(=O)(=O)O
InChIInChI=1S/C12H10N2O6S3/c13-7-3-9-5(1-11(7)22(15,16)17)6-2-12(23(18,19)20)8(14)4-10(6)21-9/h1-4H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyHEJHMCOTZDGDDV-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.71
Rot. Bonds2

About 3,7-diaminodibenzothiophene-2,8-disulfonic acid

3,7-diaminodibenzothiophene-2,8-disulfonic acid (PubChem CID 18692747) has the molecular formula C12H10N2O6S3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 3,7-diaminodibenzothiophene-2,8-disulfonic acid.

Molecular Properties

Compound Name3,7-diaminodibenzothiophene-2,8-disulfonic acid
PubChem CID18692747
Molecular FormulaC12H10N2O6S3
Molecular Weight374.42 g/mol
Exact Mass373.97
IUPAC Name3,7-diaminodibenzothiophene-2,8-disulfonic acid
SMILESNc1cc2sc3cc(N)c(S(=O)(=O)O)cc3c2cc1S(=O)(=O)O
InChIInChI=1S/C12H10N2O6S3/c13-7-3-9-5(1-11(7)22(15,16)17)6-2-12(23(18,19)20)8(14)4-10(6)21-9/h1-4H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKeyHEJHMCOTZDGDDV-UHFFFAOYSA-N
XLogP1.71
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diaminodibenzothiophene-2,8-disulfonic acid?
The IUPAC name of 3,7-diaminodibenzothiophene-2,8-disulfonic acid (CID 18692747) is 3,7-diaminodibenzothiophene-2,8-disulfonic acid.
What is the SMILES notation for 3,7-diaminodibenzothiophene-2,8-disulfonic acid?
The canonical SMILES for 3,7-diaminodibenzothiophene-2,8-disulfonic acid is Nc1cc2sc3cc(N)c(S(=O)(=O)O)cc3c2cc1S(=O)(=O)O.
What is the InChIKey of 3,7-diaminodibenzothiophene-2,8-disulfonic acid?
The InChIKey is HEJHMCOTZDGDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S3/c13-7-3-9-5(1-11(7)22(15,16)17)6-2-12(23(18,19)20)8(14)4-10(6)21-9/h1-4H,13-14H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 3,7-diaminodibenzothiophene-2,8-disulfonic acid?
3,7-diaminodibenzothiophene-2,8-disulfonic acid has a molecular weight of 374.42 g/mol, XLogP of 1.71, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diaminodibenzothiophene-2,8-disulfonic acid is sourced from PubChem (CID 18692747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).