2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid

C15H20F3NO5S — CID 160806838

IUPAC2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
SMILESC=C(C)CNCCOS(=O)(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO3S.C2HF3O2/c1-11(2)10-14-8-9-17-18(15,16)13-6-4-12(3)5-7-13;3-2(4,5)1(6)7/h4-7,14H,1,8-10H2,2-3H3;(H,6,7)
InChIKeyRCWUOBRIVABPNK-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.50
Rot. Bonds7

About 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid

2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 160806838) has the molecular formula C15H20F3NO5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
PubChem CID160806838
Molecular FormulaC15H20F3NO5S
Molecular Weight383.39 g/mol
Exact Mass383.10
IUPAC Name2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
SMILESC=C(C)CNCCOS(=O)(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19NO3S.C2HF3O2/c1-11(2)10-14-8-9-17-18(15,16)13-6-4-12(3)5-7-13;3-2(4,5)1(6)7/h4-7,14H,1,8-10H2,2-3H3;(H,6,7)
InChIKeyRCWUOBRIVABPNK-UHFFFAOYSA-N
XLogP2.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
CID 142756885
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
CID 19349103
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid (CID 160806838) is 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid is C=C(C)CNCCOS(=O)(=O)c1ccc(C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is RCWUOBRIVABPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S.C2HF3O2/c1-11(2)10-14-8-9-17-18(15,16)13-6-4-12(3)5-7-13;3-2(4,5)1(6)7/h4-7,14H,1,8-10H2,2-3H3;(H,6,7).
What are the key properties of 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 383.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylamino)ethyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160806838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).