1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane

C34H52F3N4O12S5-3 — CID 158476515

IUPAC1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane
SMILESCC(=O)NS(=O)[O-].CCc1ccc(CC(C)C)cc1.CCc1ccc(NS(C)(=O)=O)cc1.CCc1ccc(OS(=O)(=O)C(F)(F)F)cc1.CNS(=O)[O-].CNS(=O)[O-]
InChIInChI=1S/C12H18.C9H9F3O3S.C9H13NO2S.C2H5NO3S.2CH5NO2S/c1-4-11-5-7-12(8-6-11)9-10(2)3;1-2-7-3-5-8(6-4-7)15-16(13,14)9(10,11)12;1-3-8-4-6-9(7-5-8)10-13(2,11)12;1-2(4)3-7(5)6;2*1-2-5(3)4/h5-8,10H,4,9H2,1-3H3;3-6H,2H2,1H3;4-7,10H,3H2,1-2H3;1H3,(H,3,4)(H,5,6);2*2H,1H3,(H,3,4)/p-3
InChIKeyDLOPQYQPITXJQC-UHFFFAOYSA-K
MW926.13 g/mol
LogP4.46
Rot. Bonds12

About 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane

1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane (PubChem CID 158476515) has the molecular formula C34H52F3N4O12S5-3 and a molecular weight of 926.13 g/mol. Its IUPAC name is 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane.

Molecular Properties

Compound Name1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane
PubChem CID158476515
Molecular FormulaC34H52F3N4O12S5-3
Molecular Weight926.13 g/mol
Exact Mass925.22
IUPAC Name1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane
SMILESCC(=O)NS(=O)[O-].CCc1ccc(CC(C)C)cc1.CCc1ccc(NS(C)(=O)=O)cc1.CCc1ccc(OS(=O)(=O)C(F)(F)F)cc1.CNS(=O)[O-].CNS(=O)[O-]
InChIInChI=1S/C12H18.C9H9F3O3S.C9H13NO2S.C2H5NO3S.2CH5NO2S/c1-4-11-5-7-12(8-6-11)9-10(2)3;1-2-7-3-5-8(6-4-7)15-16(13,14)9(10,11)12;1-3-8-4-6-9(7-5-8)10-13(2,11)12;1-2(4)3-7(5)6;2*1-2-5(3)4/h5-8,10H,4,9H2,1-3H3;3-6H,2H2,1H3;4-7,10H,3H2,1-2H3;1H3,(H,3,4)(H,5,6);2*2H,1H3,(H,3,4)/p-3
InChIKeyDLOPQYQPITXJQC-UHFFFAOYSA-K
XLogP4.46
TPSA263.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.13
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane?
The IUPAC name of 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane (CID 158476515) is 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane.
What is the SMILES notation for 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane?
The canonical SMILES for 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane is CC(=O)NS(=O)[O-].CCc1ccc(CC(C)C)cc1.CCc1ccc(NS(C)(=O)=O)cc1.CCc1ccc(OS(=O)(=O)C(F)(F)F)cc1.CNS(=O)[O-].CNS(=O)[O-].
What is the InChIKey of 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane?
The InChIKey is DLOPQYQPITXJQC-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H18.C9H9F3O3S.C9H13NO2S.C2H5NO3S.2CH5NO2S/c1-4-11-5-7-12(8-6-11)9-10(2)3;1-2-7-3-5-8(6-4-7)15-16(13,14)9(10,11)12;1-3-8-4-6-9(7-5-8)10-13(2,11)12;1-2(4)3-7(5)6;2*1-2-5(3)4/h5-8,10H,4,9H2,1-3H3;3-6H,2H2,1H3;4-7,10H,3H2,1-2H3;1H3,(H,3,4)(H,5,6);2*2H,1H3,(H,3,4)/p-3.
What are the key properties of 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane?
1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane has a molecular weight of 926.13 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane is sourced from PubChem (CID 158476515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).