bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid

C6H7NO3S — CID 90404381

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid
SMILESNS(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.H3NO3S/c1-2-6-4-3-5(1)6;1-5(2,3)4/h1-4H;(H3,1,2,3,4)
InChIKeyGHCABFUPRBSJHU-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.41
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid

bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid (PubChem CID 90404381) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid
PubChem CID90404381
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid
SMILESNS(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.H3NO3S/c1-2-6-4-3-5(1)6;1-5(2,3)4/h1-4H;(H3,1,2,3,4)
InChIKeyGHCABFUPRBSJHU-UHFFFAOYSA-N
XLogP0.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid (CID 90404381) is bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid is NS(=O)(=O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid?
The InChIKey is GHCABFUPRBSJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.H3NO3S/c1-2-6-4-3-5(1)6;1-5(2,3)4/h1-4H;(H3,1,2,3,4).
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid has a molecular weight of 173.19 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;sulfamic acid is sourced from PubChem (CID 90404381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).