2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid

C15H14O5S — CID 43244832

IUPAC2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
SMILESCCOC(=O)c1ccoc1CSc1ccccc1C(=O)O
InChIInChI=1S/C15H14O5S/c1-2-19-15(18)10-7-8-20-12(10)9-21-13-6-4-3-5-11(13)14(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyDRPHNELHNDNFRI-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.45
Rot. Bonds6

About 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid

2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid (PubChem CID 43244832) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
PubChem CID43244832
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
SMILESCCOC(=O)c1ccoc1CSc1ccccc1C(=O)O
InChIInChI=1S/C15H14O5S/c1-2-19-15(18)10-7-8-20-12(10)9-21-13-6-4-3-5-11(13)14(16)17/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyDRPHNELHNDNFRI-UHFFFAOYSA-N
XLogP3.45
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate
CID 82841021
2-[[2-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179361
ethyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylate
CID 51072366
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
CID 43244839
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119186890
2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119181851
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid (CID 43244832) is 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid is CCOC(=O)c1ccoc1CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is DRPHNELHNDNFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-2-19-15(18)10-7-8-20-12(10)9-21-13-6-4-3-5-11(13)14(16)17/h3-8H,2,9H2,1H3,(H,16,17).
What are the key properties of 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 43244832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).