2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid

C16H12O4S — CID 62274634

IUPAC2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CS(=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C16H12O4S/c17-16(18)15-12-8-4-5-9-13(12)20-14(15)10-21(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChIKeyAMFYGBQQSZQFGE-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.44
Rot. Bonds4

About 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid

2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid (PubChem CID 62274634) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
PubChem CID62274634
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CS(=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C16H12O4S/c17-16(18)15-12-8-4-5-9-13(12)20-14(15)10-21(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChIKeyAMFYGBQQSZQFGE-UHFFFAOYSA-N
XLogP3.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylbutylsulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 107753324
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(2-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103265730
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-(thiophen-2-ylmethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 62275297
2-chloro-1-benzofuran-3-carboxylic acid
CID 83818774
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103236288
2-[(morpholin-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103261059
2-[(2,3-dimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103254414

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid (CID 62274634) is 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CS(=O)c2ccccc2)oc2ccccc12.
What is the InChIKey of 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid?
The InChIKey is AMFYGBQQSZQFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-16(18)15-12-8-4-5-9-13(12)20-14(15)10-21(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18).
What are the key properties of 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid?
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid has a molecular weight of 300.33 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 62274634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).