bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid

C15H18O5S — CID 160907312

IUPACbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)C1CC2C=CC1C2
InChIInChI=1S/C8H10O2.C7H8O3S/c9-8(10)7-4-5-1-2-6(7)3-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-7H,3-4H2,(H,9,10);2-5H,1H3,(H,8,9,10)
InChIKeySQHSULQPZLEFQN-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.52
Rot. Bonds2

About bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 160907312) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
PubChem CID160907312
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(O)C1CC2C=CC1C2
InChIInChI=1S/C8H10O2.C7H8O3S/c9-8(10)7-4-5-1-2-6(7)3-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-7H,3-4H2,(H,9,10);2-5H,1H3,(H,8,9,10)
InChIKeySQHSULQPZLEFQN-UHFFFAOYSA-N
XLogP2.52
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 87577597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid (CID 160907312) is bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid?
The InChIKey is SQHSULQPZLEFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H8O3S/c9-8(10)7-4-5-1-2-6(7)3-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-7H,3-4H2,(H,9,10);2-5H,1H3,(H,8,9,10).
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid?
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 310.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 160907312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).