2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde

C17H13FO5S — CID 144727172

IUPAC2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde
SMILESCS(=O)(=O)Cc1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1O
InChIInChI=1S/C17H13FO5S/c1-24(21,22)9-11-6-16-13(7-15(11)20)14(8-19)17(23-16)10-2-4-12(18)5-3-10/h2-8,20H,9H2,1H3
InChIKeyADHBKOKRPCZINA-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.30
Rot. Bonds4

About 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde

2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde (PubChem CID 144727172) has the molecular formula C17H13FO5S and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde
PubChem CID144727172
Molecular FormulaC17H13FO5S
Molecular Weight348.35 g/mol
Exact Mass348.05
IUPAC Name2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde
SMILESCS(=O)(=O)Cc1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1O
InChIInChI=1S/C17H13FO5S/c1-24(21,22)9-11-6-16-13(7-15(11)20)14(8-19)17(23-16)10-2-4-12(18)5-3-10/h2-8,20H,9H2,1H3
InChIKeyADHBKOKRPCZINA-UHFFFAOYSA-N
XLogP3.30
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-6-hydroxy-5-propan-2-yloxy-1-benzofuran-3-carbaldehyde
CID 130469029
2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde
CID 130468925
2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde
CID 88901035
2-chloro-5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]benzoic acid
CID 88900747
2-(4-fluorophenyl)-5-(3-formylphenyl)-6-(3-hydroxypropyl)-1-benzofuran-3-carbaldehyde;methanol;N-methylmethanamine;toluene
CID 144727232
6-(dimethylamino)-2-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carbaldehyde;N-methylmethanamine
CID 144681611
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
2-(4-fluorophenyl)-5-(3-formyl-4-propylphenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
CID 118684726
[3-ethyl-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-6-yl]-piperidin-1-ylmethanone
CID 175328414
2-ethyl-6-fluoro-1-benzofuran-3-carbaldehyde
CID 139644441
6-acetyl-5-ethyl-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773369
6-(4-fluorophenyl)-3-methyl-1-benzofuran-2-carbaldehyde
CID 122476118

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde (CID 144727172) is 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde is CS(=O)(=O)Cc1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1O.
What is the InChIKey of 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde?
The InChIKey is ADHBKOKRPCZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO5S/c1-24(21,22)9-11-6-16-13(7-15(11)20)14(8-19)17(23-16)10-2-4-12(18)5-3-10/h2-8,20H,9H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde?
2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde has a molecular weight of 348.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-hydroxy-6-(methylsulfonylmethyl)-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 144727172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).