1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene

C12H12N2O8S3 — CID 54378947

IUPAC1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene
SMILESNc1cccc(-c2c(N)cccc2OS(=O)(=O)S(=O)(=O)S(=O)(=O)O)c1
InChIInChI=1S/C12H12N2O8S3/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)22-24(18,19)25(20,21)23(15,16)17/h1-7H,13-14H2,(H,15,16,17)
InChIKeyUYOHRWRSSFETCB-UHFFFAOYSA-N
MW408.44 g/mol
LogP0.36
Rot. Bonds5

About 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene

1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene (PubChem CID 54378947) has the molecular formula C12H12N2O8S3 and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene.

Molecular Properties

Compound Name1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene
PubChem CID54378947
Molecular FormulaC12H12N2O8S3
Molecular Weight408.44 g/mol
Exact Mass407.98
IUPAC Name1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene
SMILESNc1cccc(-c2c(N)cccc2OS(=O)(=O)S(=O)(=O)S(=O)(=O)O)c1
InChIInChI=1S/C12H12N2O8S3/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)22-24(18,19)25(20,21)23(15,16)17/h1-7H,13-14H2,(H,15,16,17)
InChIKeyUYOHRWRSSFETCB-UHFFFAOYSA-N
XLogP0.36
TPSA183.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene?
The IUPAC name of 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene (CID 54378947) is 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene.
What is the SMILES notation for 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene?
The canonical SMILES for 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene is Nc1cccc(-c2c(N)cccc2OS(=O)(=O)S(=O)(=O)S(=O)(=O)O)c1.
What is the InChIKey of 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene?
The InChIKey is UYOHRWRSSFETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O8S3/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)22-24(18,19)25(20,21)23(15,16)17/h1-7H,13-14H2,(H,15,16,17).
What are the key properties of 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene?
1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene has a molecular weight of 408.44 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-aminophenyl)-3-sulfosulfonylsulfonyloxybenzene is sourced from PubChem (CID 54378947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).