ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate

C7H12F3NO5S — CID 103834077

IUPACethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c1-2-16-6(13)4-17(14,15)11-3-5(12)7(8,9)10/h5,11-12H,2-4H2,1H3
InChIKeyHVKQDLXQUYEDJS-UHFFFAOYSA-N
MW279.24 g/mol
LogP-0.61
Rot. Bonds6

About ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate

ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate (PubChem CID 103834077) has the molecular formula C7H12F3NO5S and a molecular weight of 279.24 g/mol. Its IUPAC name is ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
PubChem CID103834077
Molecular FormulaC7H12F3NO5S
Molecular Weight279.24 g/mol
Exact Mass279.04
IUPAC Nameethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C7H12F3NO5S/c1-2-16-6(13)4-17(14,15)11-3-5(12)7(8,9)10/h5,11-12H,2-4H2,1H3
InChIKeyHVKQDLXQUYEDJS-UHFFFAOYSA-N
XLogP-0.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-(Propan-2-yloxy)ethanesulfonamido)acetic acid
CID 72110930
3-Amino-2-(2,2,2-trifluoroacetyl)oxypropane-1-sulfonic acid
CID 11680388
3-Amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid
CID 58691856
2-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]acetic acid
CID 63827503
2-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]propanoic acid
CID 63827853
3-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]propanoic acid
CID 63828921
3-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)propane-1-sulfonamide
CID 103727763
N-(3,3-difluoro-2-hydroxypropyl)-3-methoxypropane-1-sulfonamide
CID 103731723
N-(3,3-difluoro-2-hydroxypropyl)-2-methoxyethanesulfonamide
CID 103731725
Ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
CID 103833976
2-propan-2-yloxy-N-(3,3,3-trifluoro-2-hydroxypropyl)ethanesulfonamide
CID 103834001
2-ethoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)ethanesulfonamide
CID 103834018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate (CID 103834077) is ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)NCC(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate?
The InChIKey is HVKQDLXQUYEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO5S/c1-2-16-6(13)4-17(14,15)11-3-5(12)7(8,9)10/h5,11-12H,2-4H2,1H3.
What are the key properties of ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate?
ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate has a molecular weight of 279.24 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate is sourced from PubChem (CID 103834077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).