3-chloro-4,5-difluorothiophene-2-carboxylic acid

C5HClF2O2S — CID 126749950

IUPAC3-chloro-4,5-difluorothiophene-2-carboxylic acid
SMILESO=C(O)c1sc(F)c(F)c1Cl
InChIInChI=1S/C5HClF2O2S/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)
InChIKeyKMLKBOISLMDTIV-UHFFFAOYSA-N
MW198.58 g/mol
LogP2.38
Rot. Bonds1

About 3-chloro-4,5-difluorothiophene-2-carboxylic acid

3-chloro-4,5-difluorothiophene-2-carboxylic acid (PubChem CID 126749950) has the molecular formula C5HClF2O2S and a molecular weight of 198.58 g/mol. Its IUPAC name is 3-chloro-4,5-difluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4,5-difluorothiophene-2-carboxylic acid
PubChem CID126749950
Molecular FormulaC5HClF2O2S
Molecular Weight198.58 g/mol
Exact Mass197.94
IUPAC Name3-chloro-4,5-difluorothiophene-2-carboxylic acid
SMILESO=C(O)c1sc(F)c(F)c1Cl
InChIInChI=1S/C5HClF2O2S/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)
InChIKeyKMLKBOISLMDTIV-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.58
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3,4-dichloro-5-methylthiophene-2-carboxylic acid
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3,5-dichloro-4-methylthiophene-2-carboxylic acid
CID 170992349
3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid
CID 90064454
3-chloro-4,5-bis(chloromethyl)thiophene-2-carboxylic acid
CID 18376936
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
2,4-dichlorothieno[2,3-b]thiophene-5-carboxylic acid
CID 117061645
3,4,7-trichloro-1-benzothiophene-2-carboxylic acid
CID 16770185
5,6-difluorothieno[3,2-b]thiophene-2-carboxylic acid
CID 155435323
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
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2,4,5-trichloro-3-fluorobenzoic acid
CID 23173056

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-difluorothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-4,5-difluorothiophene-2-carboxylic acid (CID 126749950) is 3-chloro-4,5-difluorothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4,5-difluorothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-4,5-difluorothiophene-2-carboxylic acid is O=C(O)c1sc(F)c(F)c1Cl.
What is the InChIKey of 3-chloro-4,5-difluorothiophene-2-carboxylic acid?
The InChIKey is KMLKBOISLMDTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HClF2O2S/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10).
What are the key properties of 3-chloro-4,5-difluorothiophene-2-carboxylic acid?
3-chloro-4,5-difluorothiophene-2-carboxylic acid has a molecular weight of 198.58 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-difluorothiophene-2-carboxylic acid is sourced from PubChem (CID 126749950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).