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

C7H8O3S — CID 155250798

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
SMILESCS(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.CH4O3S/c1-2-6-4-3-5(1)6;1-5(2,3)4/h1-4H;1H3,(H,2,3,4)
InChIKeyTWJXCNYDVLSHNR-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.17
Rot. Bonds

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

bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid (PubChem CID 155250798) has the molecular formula C7H8O3S and a molecular weight of 172.21 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
PubChem CID155250798
Molecular FormulaC7H8O3S
Molecular Weight172.21 g/mol
Exact Mass172.02
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
SMILESCS(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.CH4O3S/c1-2-6-4-3-5(1)6;1-5(2,3)4/h1-4H;1H3,(H,2,3,4)
InChIKeyTWJXCNYDVLSHNR-UHFFFAOYSA-N
XLogP1.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate
CID 88729035
Bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite
CID 18183251
Bicyclo[2.2.0]hexa-1,3,5-triene;sulfuric acid
CID 19033662
Methanesulfonic acid;toluene
CID 20073436
Bicyclo[2.2.0]hexa-1,3,5-triene;sulfur dioxide
CID 22101690
Methanesulfonic acid;styrene
CID 23194994
Ethane;methanesulfonic acid;toluene
CID 54441651
Bicyclo[2.2.0]hexa-1,3,5-triene;sulfoformic acid
CID 87568820
Bicyclo[2.2.0]hexa-1,3,5-triene;1-sulfooxyethanesulfonic acid
CID 87929510
Bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonyl chloride
CID 88360489
Ethylbenzene;methanesulfonic acid
CID 88370853
Bicyclo[2.2.0]hexa-1,3,5-triene;sulfuryl dichloride
CID 88527318

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid (CID 155250798) is bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid is CS(=O)(=O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
The InChIKey is TWJXCNYDVLSHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.CH4O3S/c1-2-6-4-3-5(1)6;1-5(2,3)4/h1-4H;1H3,(H,2,3,4).
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid has a molecular weight of 172.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 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;methanesulfonic acid is sourced from PubChem (CID 155250798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).