4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane

C23H30O4S — CID 19883612

IUPAC4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane
SMILESCCC1(c2cccc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)COC(C)(C)O1
InChIInChI=1S/C23H30O4S/c1-7-23(16-26-22(5,6)27-23)18-9-8-10-20(15-18)28(24,25)19-13-11-17(12-14-19)21(2,3)4/h8-15H,7,16H2,1-6H3
InChIKeyOJNHLQKITQXXGK-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.21
Rot. Bonds4

About 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane

4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 19883612) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane
PubChem CID19883612
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane
SMILESCCC1(c2cccc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)COC(C)(C)O1
InChIInChI=1S/C23H30O4S/c1-7-23(16-26-22(5,6)27-23)18-9-8-10-20(15-18)28(24,25)19-13-11-17(12-14-19)21(2,3)4/h8-15H,7,16H2,1-6H3
InChIKeyOJNHLQKITQXXGK-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane (CID 19883612) is 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane is CCC1(c2cccc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)COC(C)(C)O1.
What is the InChIKey of 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is OJNHLQKITQXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-7-23(16-26-22(5,6)27-23)18-9-8-10-20(15-18)28(24,25)19-13-11-17(12-14-19)21(2,3)4/h8-15H,7,16H2,1-6H3.
What are the key properties of 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane?
4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 402.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 19883612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).