4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one

C20H18F2O5S — CID 163297654

IUPAC4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one
SMILESO=c1cc(OCCCCC(F)(F)S(=O)(=O)c2ccccc2)c2ccccc2o1
InChIInChI=1S/C20H18F2O5S/c21-20(22,28(24,25)15-8-2-1-3-9-15)12-6-7-13-26-18-14-19(23)27-17-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2
InChIKeyFTYJOCIBQPPIGE-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.41
Rot. Bonds8

About 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one

4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one (PubChem CID 163297654) has the molecular formula C20H18F2O5S and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one.

Molecular Properties

Compound Name4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one
PubChem CID163297654
Molecular FormulaC20H18F2O5S
Molecular Weight408.42 g/mol
Exact Mass408.08
IUPAC Name4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one
SMILESO=c1cc(OCCCCC(F)(F)S(=O)(=O)c2ccccc2)c2ccccc2o1
InChIInChI=1S/C20H18F2O5S/c21-20(22,28(24,25)15-8-2-1-3-9-15)12-6-7-13-26-18-14-19(23)27-17-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2
InChIKeyFTYJOCIBQPPIGE-UHFFFAOYSA-N
XLogP4.41
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one?
The IUPAC name of 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one (CID 163297654) is 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one.
What is the SMILES notation for 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one?
The canonical SMILES for 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one is O=c1cc(OCCCCC(F)(F)S(=O)(=O)c2ccccc2)c2ccccc2o1.
What is the InChIKey of 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one?
The InChIKey is FTYJOCIBQPPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O5S/c21-20(22,28(24,25)15-8-2-1-3-9-15)12-6-7-13-26-18-14-19(23)27-17-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2.
What are the key properties of 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one?
4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one has a molecular weight of 408.42 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzenesulfonyl)-5,5-difluoropentoxy]chromen-2-one is sourced from PubChem (CID 163297654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).