2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane

C21H25FO4S — CID 90219977

IUPAC2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCCS(=O)(=O)c1ccc(-c2cc(C3OC(C)(C)C(C)(C)O3)ccc2F)cc1
InChIInChI=1S/C21H25FO4S/c1-6-27(23,24)16-10-7-14(8-11-16)17-13-15(9-12-18(17)22)19-25-20(2,3)21(4,5)26-19/h7-13,19H,6H2,1-5H3
InChIKeyLRFQSDSNIUTNJN-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.89
Rot. Bonds4

About 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane

2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane (PubChem CID 90219977) has the molecular formula C21H25FO4S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
PubChem CID90219977
Molecular FormulaC21H25FO4S
Molecular Weight392.49 g/mol
Exact Mass392.15
IUPAC Name2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCCS(=O)(=O)c1ccc(-c2cc(C3OC(C)(C)C(C)(C)O3)ccc2F)cc1
InChIInChI=1S/C21H25FO4S/c1-6-27(23,24)16-10-7-14(8-11-16)17-13-15(9-12-18(17)22)19-25-20(2,3)21(4,5)26-19/h7-13,19H,6H2,1-5H3
InChIKeyLRFQSDSNIUTNJN-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
The IUPAC name of 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane (CID 90219977) is 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane.
What is the SMILES notation for 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
The canonical SMILES for 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane is CCS(=O)(=O)c1ccc(-c2cc(C3OC(C)(C)C(C)(C)O3)ccc2F)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
The InChIKey is LRFQSDSNIUTNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4S/c1-6-27(23,24)16-10-7-14(8-11-16)17-13-15(9-12-18(17)22)19-25-20(2,3)21(4,5)26-19/h7-13,19H,6H2,1-5H3.
What are the key properties of 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane?
2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane has a molecular weight of 392.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfonylphenyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3-dioxolane is sourced from PubChem (CID 90219977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).