5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid

C12H6ClNO3S — CID 63943982

IUPAC5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)o2)c(Cl)c1
InChIInChI=1S/C12H6ClNO3S/c13-8-5-7(6-14)1-3-10(8)18-11-4-2-9(17-11)12(15)16/h1-5H,(H,15,16)
InChIKeyUKHXSVYTTIAGKT-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.65
Rot. Bonds3

About 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid

5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 63943982) has the molecular formula C12H6ClNO3S and a molecular weight of 279.70 g/mol. Its IUPAC name is 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
PubChem CID63943982
Molecular FormulaC12H6ClNO3S
Molecular Weight279.70 g/mol
Exact Mass278.98
IUPAC Name5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)o2)c(Cl)c1
InChIInChI=1S/C12H6ClNO3S/c13-8-5-7(6-14)1-3-10(8)18-11-4-2-9(17-11)12(15)16/h1-5H,(H,15,16)
InChIKeyUKHXSVYTTIAGKT-UHFFFAOYSA-N
XLogP3.65
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
CID 79139275
5-[(5-cyano-2-pyridinyl)sulfanyl]furan-2-carboxylic acid
CID 63942215
4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
CID 115382334
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
CID 55180242
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240
5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid
CID 65483803
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922
4-chloro-6-cyano-1-benzofuran-2-carboxylic acid
CID 139957503

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid (CID 63943982) is 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid is N#Cc1ccc(Sc2ccc(C(=O)O)o2)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is UKHXSVYTTIAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO3S/c13-8-5-7(6-14)1-3-10(8)18-11-4-2-9(17-11)12(15)16/h1-5H,(H,15,16).
What are the key properties of 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid?
5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 279.70 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63943982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).