4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid

C22H22F2O3S — CID 121447208

IUPAC4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1c(F)cc(-c2cccc3c2OC2(CCCC2)C3)cc1F
InChIInChI=1S/C22H22F2O3S/c23-17-11-15(12-18(24)21(17)28-10-4-7-19(25)26)16-6-3-5-14-13-22(27-20(14)16)8-1-2-9-22/h3,5-6,11-12H,1-2,4,7-10,13H2,(H,25,26)
InChIKeyUBXIPZHMRPBKRY-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.84
Rot. Bonds6

About 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid

4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid (PubChem CID 121447208) has the molecular formula C22H22F2O3S and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid
PubChem CID121447208
Molecular FormulaC22H22F2O3S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1c(F)cc(-c2cccc3c2OC2(CCCC2)C3)cc1F
InChIInChI=1S/C22H22F2O3S/c23-17-11-15(12-18(24)21(17)28-10-4-7-19(25)26)16-6-3-5-14-13-22(27-20(14)16)8-1-2-9-22/h3,5-6,11-12H,1-2,4,7-10,13H2,(H,25,26)
InChIKeyUBXIPZHMRPBKRY-UHFFFAOYSA-N
XLogP5.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid?
The IUPAC name of 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid (CID 121447208) is 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid is O=C(O)CCCSc1c(F)cc(-c2cccc3c2OC2(CCCC2)C3)cc1F.
What is the InChIKey of 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid?
The InChIKey is UBXIPZHMRPBKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O3S/c23-17-11-15(12-18(24)21(17)28-10-4-7-19(25)26)16-6-3-5-14-13-22(27-20(14)16)8-1-2-9-22/h3,5-6,11-12H,1-2,4,7-10,13H2,(H,25,26).
What are the key properties of 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid?
4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid has a molecular weight of 404.48 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 121447208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).