methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate

C8H8F3NO5S2 — CID 3619840

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C(O)(NS(=O)(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H8F3NO5S2/c1-17-6(13)7(14,8(9,10)11)12-19(15,16)5-3-2-4-18-5/h2-4,12,14H,1H3
InChIKeyMUNYZHDECDCDGR-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.45
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 3619840) has the molecular formula C8H8F3NO5S2 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID3619840
Molecular FormulaC8H8F3NO5S2
Molecular Weight319.28 g/mol
Exact Mass318.98
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C(O)(NS(=O)(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H8F3NO5S2/c1-17-6(13)7(14,8(9,10)11)12-19(15,16)5-3-2-4-18-5/h2-4,12,14H,1H3
InChIKeyMUNYZHDECDCDGR-UHFFFAOYSA-N
XLogP0.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-methyl-2-(thiophen-2-ylsulfonylamino)pentanoate
CID 93045702
methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-thiophen-2-ylpropanoate
CID 57362484
2-methyl-2-(thiophen-2-ylsulfonylamino)propanethioamide
CID 61121428
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thiophene-2-sulfonamide
CID 2360837
N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide
CID 139722248
N-fluorothiophene-2-sulfonamide
CID 175398216
N-(1-hydroxy-2-methylbutan-2-yl)thiophene-2-sulfonamide
CID 64555451
N'-thiophen-2-ylsulfonylacetohydrazide
CID 8500698
N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]thiophene-2-sulfonamide
CID 95376528
tert-butyl N-[2-(thiophen-2-ylsulfonylamino)ethyl]carbamate
CID 47454485
N'-hydroxythiophene-2-sulfonohydrazide
CID 67151955
thiophen-2-ylsulfonylurea;urea
CID 19065180

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate (CID 3619840) is methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate is COC(=O)C(O)(NS(=O)(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is MUNYZHDECDCDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO5S2/c1-17-6(13)7(14,8(9,10)11)12-19(15,16)5-3-2-4-18-5/h2-4,12,14H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 319.28 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 3619840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).