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

C8H10O7S2 — CID 87929510

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid
SMILESCC(OS(=O)(=O)O)S(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H6O7S2/c1-2-6-4-3-5(1)6;1-2(10(3,4)5)9-11(6,7)8/h1-4H;2H,1H3,(H,3,4,5)(H,6,7,8)
InChIKeyHJHPFPWPPACGEM-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.71
Rot. Bonds3

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

bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid (PubChem CID 87929510) has the molecular formula C8H10O7S2 and a molecular weight of 282.30 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid
PubChem CID87929510
Molecular FormulaC8H10O7S2
Molecular Weight282.30 g/mol
Exact Mass281.99
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid
SMILESCC(OS(=O)(=O)O)S(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H6O7S2/c1-2-6-4-3-5(1)6;1-2(10(3,4)5)9-11(6,7)8/h1-4H;2H,1H3,(H,3,4,5)(H,6,7,8)
InChIKeyHJHPFPWPPACGEM-UHFFFAOYSA-N
XLogP0.71
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;1-sulfooxyethanesulfonic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid (CID 87929510) is bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid is CC(OS(=O)(=O)O)S(=O)(=O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid?
The InChIKey is HJHPFPWPPACGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H6O7S2/c1-2-6-4-3-5(1)6;1-2(10(3,4)5)9-11(6,7)8/h1-4H;2H,1H3,(H,3,4,5)(H,6,7,8).
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid has a molecular weight of 282.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid is sourced from PubChem (CID 87929510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).