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

C9H10O3S — CID 175226475

IUPACacetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
SMILESC#C.CS(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H2.CH4O3S/c1-2-6-4-3-5(1)6;1-2;1-5(2,3)4/h1-4H;1-2H;1H3,(H,2,3,4)
InChIKeyNHQLRFQWNXNOJO-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.42
Rot. Bonds

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

acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid (PubChem CID 175226475) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid.

Molecular Properties

Compound Nameacetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
PubChem CID175226475
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Nameacetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid
SMILESC#C.CS(=O)(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H2.CH4O3S/c1-2-6-4-3-5(1)6;1-2;1-5(2,3)4/h1-4H;1-2H;1H3,(H,2,3,4)
InChIKeyNHQLRFQWNXNOJO-UHFFFAOYSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
The IUPAC name of acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid (CID 175226475) is acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid.
What is the SMILES notation for acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
The canonical SMILES for acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid is C#C.CS(=O)(=O)O.c1cc2ccc1-2.
What is the InChIKey of acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
The InChIKey is NHQLRFQWNXNOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H2.CH4O3S/c1-2-6-4-3-5(1)6;1-2;1-5(2,3)4/h1-4H;1-2H;1H3,(H,2,3,4).
What are the key properties of acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid?
acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid has a molecular weight of 198.24 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;bicyclo[2.2.0]hexa-1,3,5-triene;methanesulfonic acid is sourced from PubChem (CID 175226475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).