6-diazo-7H-pyrene-1-sulfonic acid

C16H10N2O3S — CID 158094636

IUPAC6-diazo-7H-pyrene-1-sulfonic acid
SMILES[N-]=[N+]=C1CC=c2ccc3c(S(=O)(=O)O)ccc4ccc1c2c43
InChIInChI=1S/C16H10N2O3S/c17-18-13-7-3-9-2-6-12-14(22(19,20)21)8-4-10-1-5-11(13)15(9)16(10)12/h1-6,8H,7H2,(H,19,20,21)
InChIKeyFONFLAJIXALIFM-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.16
Rot. Bonds1

About 6-diazo-7H-pyrene-1-sulfonic acid

6-diazo-7H-pyrene-1-sulfonic acid (PubChem CID 158094636) has the molecular formula C16H10N2O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is 6-diazo-7H-pyrene-1-sulfonic acid.

Molecular Properties

Compound Name6-diazo-7H-pyrene-1-sulfonic acid
PubChem CID158094636
Molecular FormulaC16H10N2O3S
Molecular Weight310.33 g/mol
Exact Mass310.04
IUPAC Name6-diazo-7H-pyrene-1-sulfonic acid
SMILES[N-]=[N+]=C1CC=c2ccc3c(S(=O)(=O)O)ccc4ccc1c2c43
InChIInChI=1S/C16H10N2O3S/c17-18-13-7-3-9-2-6-12-14(22(19,20)21)8-4-10-1-5-11(13)15(9)16(10)12/h1-6,8H,7H2,(H,19,20,21)
InChIKeyFONFLAJIXALIFM-UHFFFAOYSA-N
XLogP2.16
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-diazo-7H-pyrene-1-sulfonic acid?
The IUPAC name of 6-diazo-7H-pyrene-1-sulfonic acid (CID 158094636) is 6-diazo-7H-pyrene-1-sulfonic acid.
What is the SMILES notation for 6-diazo-7H-pyrene-1-sulfonic acid?
The canonical SMILES for 6-diazo-7H-pyrene-1-sulfonic acid is [N-]=[N+]=C1CC=c2ccc3c(S(=O)(=O)O)ccc4ccc1c2c43.
What is the InChIKey of 6-diazo-7H-pyrene-1-sulfonic acid?
The InChIKey is FONFLAJIXALIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S/c17-18-13-7-3-9-2-6-12-14(22(19,20)21)8-4-10-1-5-11(13)15(9)16(10)12/h1-6,8H,7H2,(H,19,20,21).
What are the key properties of 6-diazo-7H-pyrene-1-sulfonic acid?
6-diazo-7H-pyrene-1-sulfonic acid has a molecular weight of 310.33 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-7H-pyrene-1-sulfonic acid is sourced from PubChem (CID 158094636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).