2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate

C15H21NO5S — CID 87224665

IUPAC2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(N)C(=O)OCC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H13NO2.C7H8O3S/c1-3-6-5-8(6,9)7(10)11-4-2;1-6-4-2-3-5-7(6)11(8,9)10/h3,6H,1,4-5,9H2,2H3;2-5H,1H3,(H,8,9,10)/t6-,8-;/m1./s1
InChIKeySSCVTIKMXLCFSW-CIRBGYJCSA-N
MW327.40 g/mol
LogP1.69
Rot. Bonds4

About 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate

2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate (PubChem CID 87224665) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
PubChem CID87224665
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(N)C(=O)OCC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C8H13NO2.C7H8O3S/c1-3-6-5-8(6,9)7(10)11-4-2;1-6-4-2-3-5-7(6)11(8,9)10/h3,6H,1,4-5,9H2,2H3;2-5H,1H3,(H,8,9,10)/t6-,8-;/m1./s1
InChIKeySSCVTIKMXLCFSW-CIRBGYJCSA-N
XLogP1.69
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate (CID 87224665) is 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(N)C(=O)OCC.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is SSCVTIKMXLCFSW-CIRBGYJCSA-N. The full InChI is InChI=1S/C8H13NO2.C7H8O3S/c1-3-6-5-8(6,9)7(10)11-4-2;1-6-4-2-3-5-7(6)11(8,9)10/h3,6H,1,4-5,9H2,2H3;2-5H,1H3,(H,8,9,10)/t6-,8-;/m1./s1.
What are the key properties of 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate?
2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 87224665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).