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

C8H14F3NO5S — CID 103833976

IUPACethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-2-17-7(14)3-4-18(15,16)12-5-6(13)8(9,10)11/h6,12-13H,2-5H2,1H3
InChIKeyCTRKRRQZSNSZAJ-UHFFFAOYSA-N
MW293.26 g/mol
LogP-0.22
Rot. Bonds7

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

ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate (PubChem CID 103833976) has the molecular formula C8H14F3NO5S and a molecular weight of 293.26 g/mol. Its IUPAC name is ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
PubChem CID103833976
Molecular FormulaC8H14F3NO5S
Molecular Weight293.26 g/mol
Exact Mass293.05
IUPAC Nameethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-2-17-7(14)3-4-18(15,16)12-5-6(13)8(9,10)11/h6,12-13H,2-5H2,1H3
InChIKeyCTRKRRQZSNSZAJ-UHFFFAOYSA-N
XLogP-0.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[2-(2,2,2-Trifluoroethoxy)ethylsulfamoyl]butanoic acid
CID 63826798
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
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
Methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103834044

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate (CID 103833976) is ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)NCC(O)C(F)(F)F.
What is the InChIKey of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate?
The InChIKey is CTRKRRQZSNSZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5S/c1-2-17-7(14)3-4-18(15,16)12-5-6(13)8(9,10)11/h6,12-13H,2-5H2,1H3.
What are the key properties of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate?
ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate has a molecular weight of 293.26 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate is sourced from PubChem (CID 103833976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).