diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate

C17H22F2O6S — CID 163297756

IUPACdiethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate
SMILESCCOC(=O)C(CCCC(F)(F)S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22F2O6S/c1-3-24-15(20)14(16(21)25-4-2)11-8-12-17(18,19)26(22,23)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
InChIKeyWZANNWPBEHBYIQ-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.97
Rot. Bonds10

About diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate

diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate (PubChem CID 163297756) has the molecular formula C17H22F2O6S and a molecular weight of 392.42 g/mol. Its IUPAC name is diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate
PubChem CID163297756
Molecular FormulaC17H22F2O6S
Molecular Weight392.42 g/mol
Exact Mass392.11
IUPAC Namediethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate
SMILESCCOC(=O)C(CCCC(F)(F)S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22F2O6S/c1-3-24-15(20)14(16(21)25-4-2)11-8-12-17(18,19)26(22,23)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
InChIKeyWZANNWPBEHBYIQ-UHFFFAOYSA-N
XLogP2.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate?
The IUPAC name of diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate (CID 163297756) is diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate is CCOC(=O)C(CCCC(F)(F)S(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate?
The InChIKey is WZANNWPBEHBYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O6S/c1-3-24-15(20)14(16(21)25-4-2)11-8-12-17(18,19)26(22,23)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3.
What are the key properties of diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate?
diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate has a molecular weight of 392.42 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(benzenesulfonyl)-4,4-difluorobutyl]propanedioate is sourced from PubChem (CID 163297756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).