2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid

C12H8ClFO3S — CID 107432637

IUPAC2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H8ClFO3S/c13-7-3-6(4-8(14)5-7)10(15)11-9(12(16)17)1-2-18-11/h1-5,10,15H,(H,16,17)
InChIKeyDDNHZZCSKRNIRL-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.32
Rot. Bonds3

About 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid

2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid (PubChem CID 107432637) has the molecular formula C12H8ClFO3S and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid
PubChem CID107432637
Molecular FormulaC12H8ClFO3S
Molecular Weight286.71 g/mol
Exact Mass285.99
IUPAC Name2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H8ClFO3S/c13-7-3-6(4-8(14)5-7)10(15)11-9(12(16)17)1-2-18-11/h1-5,10,15H,(H,16,17)
InChIKeyDDNHZZCSKRNIRL-UHFFFAOYSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432220
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
CID 107432176
2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432672
2-[(3-cyclopropylphenyl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432406
2-[hydroxy-(4-propan-2-yloxyphenyl)methyl]thiophene-3-carboxylic acid
CID 107432058
(R)-(3-chloro-5-fluorophenyl)-(3-fluorophenyl)methanol
CID 7146499
(S)-(3-chloro-5-fluorophenyl)-(3-chlorophenyl)methanol
CID 7153369
2-[furan-2-yl(hydroxy)methyl]thiophene-3-carboxylic acid
CID 107432097
2-[(3-bromofuran-2-yl)-hydroxymethyl]thiophene-3-carboxylic acid
CID 107432708
(S)-(2-bromophenyl)-(3-chloro-5-fluorophenyl)methanol
CID 97293464
2-(1-amino-2-methylpropyl)thiophene-3-carboxylic acid
CID 154602976
(3-chlorophenyl)-(3,5-difluorophenyl)methanol
CID 2757448

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid (CID 107432637) is 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid is O=C(O)c1ccsc1C(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
The InChIKey is DDNHZZCSKRNIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFO3S/c13-7-3-6(4-8(14)5-7)10(15)11-9(12(16)17)1-2-18-11/h1-5,10,15H,(H,16,17).
What are the key properties of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid?
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid has a molecular weight of 286.71 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 107432637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).