1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid

C12H17NO3S — CID 173060811

IUPAC1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid
SMILESC=CC1(N)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H9N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-5(6)3-4-5/h2-5H,1H3,(H,8,9,10);2H,1,3-4,6H2
InChIKeyURPKFWORYCGELF-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.91
Rot. Bonds2

About 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid

1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid (PubChem CID 173060811) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid
PubChem CID173060811
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid
SMILESC=CC1(N)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H9N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-5(6)3-4-5/h2-5H,1H3,(H,8,9,10);2H,1,3-4,6H2
InChIKeyURPKFWORYCGELF-UHFFFAOYSA-N
XLogP1.91
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.91
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

ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
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
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991

Frequently Asked Questions

What is the IUPAC name of 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid (CID 173060811) is 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid is C=CC1(N)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is URPKFWORYCGELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H9N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-5(6)3-4-5/h2-5H,1H3,(H,8,9,10);2H,1,3-4,6H2.
What are the key properties of 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid?
1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 255.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylcyclopropan-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173060811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).