(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid

C14H21NO5S2 — CID 176508725

IUPAC(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCS(=O)(=O)/C=C/[C@H](N)C1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H13NO2S.C7H8O3S/c1-11(9,10)5-4-7(8)6-2-3-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,2-3,8H2,1H3;2-5H,1H3,(H,8,9,10)/b5-4+;/t7-;/m0./s1
InChIKeyCSUDAQBJWCKSCU-NPNPHVFISA-N
MW347.46 g/mol
LogP1.52
Rot. Bonds4

About (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid

(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid (PubChem CID 176508725) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
PubChem CID176508725
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCS(=O)(=O)/C=C/[C@H](N)C1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H13NO2S.C7H8O3S/c1-11(9,10)5-4-7(8)6-2-3-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,2-3,8H2,1H3;2-5H,1H3,(H,8,9,10)/b5-4+;/t7-;/m0./s1
InChIKeyCSUDAQBJWCKSCU-NPNPHVFISA-N
XLogP1.52
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.52
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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Related Compounds

(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 176508732
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
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
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid (CID 176508725) is (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid is CS(=O)(=O)/C=C/[C@H](N)C1CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is CSUDAQBJWCKSCU-NPNPHVFISA-N. The full InChI is InChI=1S/C7H13NO2S.C7H8O3S/c1-11(9,10)5-4-7(8)6-2-3-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,2-3,8H2,1H3;2-5H,1H3,(H,8,9,10)/b5-4+;/t7-;/m0./s1.
What are the key properties of (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid?
(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 347.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 176508725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).