methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate

C8H7ClF2O3S — CID 132566141

IUPACmethyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1C(F)(F)CO
InChIInChI=1S/C8H7ClF2O3S/c1-14-7(13)6-4(2-5(9)15-6)8(10,11)3-12/h2,12H,3H2,1H3
InChIKeyLELGWWXBRJKUKU-UHFFFAOYSA-N
MW256.66 g/mol
LogP2.27
Rot. Bonds3

About methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate

methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate (PubChem CID 132566141) has the molecular formula C8H7ClF2O3S and a molecular weight of 256.66 g/mol. Its IUPAC name is methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate
PubChem CID132566141
Molecular FormulaC8H7ClF2O3S
Molecular Weight256.66 g/mol
Exact Mass255.98
IUPAC Namemethyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Cl)cc1C(F)(F)CO
InChIInChI=1S/C8H7ClF2O3S/c1-14-7(13)6-4(2-5(9)15-6)8(10,11)3-12/h2,12H,3H2,1H3
InChIKeyLELGWWXBRJKUKU-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chloro-3-fluorothiophene-2-carboxylate
CID 71425499
(5-chloro-2-methoxycarbonylthiophen-3-yl)boronic acid
CID 154881571
methyl 2-(2,5-dichlorothiophen-3-yl)-2,2-difluoroacetate
CID 168975344
methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522
methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate
CID 70070197
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl (2S)-2-amino-2-(2,5-dichlorothiophen-3-yl)propanoate
CID 130649226
methyl 5-chloro-4-fluorothiophene-2-carboxylate
CID 121232058
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 107854329
methyl 3-(aminomethyl)-5-fluorothiophene-2-carboxylate
CID 139307516
methyl 2-acetamido-5-chlorothiophene-3-carboxylate
CID 818981
methyl 5-chloro-3-(pyridin-4-ylsulfamoyl)thiophene-2-carboxylate
CID 28748643

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate (CID 132566141) is methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate is COC(=O)c1sc(Cl)cc1C(F)(F)CO.
What is the InChIKey of methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate?
The InChIKey is LELGWWXBRJKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2O3S/c1-14-7(13)6-4(2-5(9)15-6)8(10,11)3-12/h2,12H,3H2,1H3.
What are the key properties of methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate?
methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate has a molecular weight of 256.66 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate is sourced from PubChem (CID 132566141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).