4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane

C17H26FO7PS — CID 101149173

IUPAC4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCOP(=O)(OCC)C(F)(CC1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26FO7PS/c1-5-23-26(19,24-6-2)17(18,12-14-13-22-16(3,4)25-14)27(20,21)15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyUCYFLRARRDYWDH-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.89
Rot. Bonds9

About 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane

4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101149173) has the molecular formula C17H26FO7PS and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101149173
Molecular FormulaC17H26FO7PS
Molecular Weight424.43 g/mol
Exact Mass424.11
IUPAC Name4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCOP(=O)(OCC)C(F)(CC1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26FO7PS/c1-5-23-26(19,24-6-2)17(18,12-14-13-22-16(3,4)25-14)27(20,21)15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3
InChIKeyUCYFLRARRDYWDH-UHFFFAOYSA-N
XLogP3.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
8-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 13213581
(4R)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 102189636
(4R)-4-[2-(benzenesulfonyl)ethyl]-2-methyl-1,3-dioxolane
CID 138968731
4-[2-(Benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 166441229
(3S)-3-[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]-1,4-dioxaspiro[4.5]decane
CID 11049115
[(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene
CID 101038522
[(Z)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene
CID 101038523
4-[2-(4-Fluorophenyl)sulfonylethyl]-2,2-dimethyl-1,3-dioxolane
CID 167762727
2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane
CID 11324357
2-[3-(Benzenesulfonyl)propyl]-2-methyl-1,3-dioxolane
CID 10423272
8-(Benzenesulfonyl)-1,4-dioxaspiro[4.6]undec-8-ene
CID 10902484

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane (CID 101149173) is 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane is CCOP(=O)(OCC)C(F)(CC1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is UCYFLRARRDYWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FO7PS/c1-5-23-26(19,24-6-2)17(18,12-14-13-22-16(3,4)25-14)27(20,21)15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3.
What are the key properties of 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane?
4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 424.43 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101149173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).