[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene

C56H58O18S3 — CID 161158431

IUPAC[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
SMILESC=CCOc1ccc(S(=O)(=O)c2ccc(OCC=C)cc2)cc1.CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1.CC(C)(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26O8S.C18H18O4S.C16H14O6S/c1-21(2,3)29-19(23)27-15-7-11-17(12-8-15)31(25,26)18-13-9-16(10-14-18)28-20(24)30-22(4,5)6;1-3-13-21-15-5-9-17(10-6-15)23(19,20)18-11-7-16(8-12-18)22-14-4-2;1-11(17)21-13-3-7-15(8-4-13)23(19,20)16-9-5-14(6-10-16)22-12(2)18/h7-14H,1-6H3;3-12H,1-2,13-14H2;3-10H,1-2H3
InChIKeyUPPJASHSKXHWBO-UHFFFAOYSA-N
MW1115.26 g/mol
LogP11.17
Rot. Bonds16

About [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene

[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene (PubChem CID 161158431) has the molecular formula C56H58O18S3 and a molecular weight of 1115.26 g/mol. Its IUPAC name is [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene.

Molecular Properties

Compound Name[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
PubChem CID161158431
Molecular FormulaC56H58O18S3
Molecular Weight1115.26 g/mol
Exact Mass1114.28
IUPAC Name[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
SMILESC=CCOc1ccc(S(=O)(=O)c2ccc(OCC=C)cc2)cc1.CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1.CC(C)(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26O8S.C18H18O4S.C16H14O6S/c1-21(2,3)29-19(23)27-15-7-11-17(12-8-15)31(25,26)18-13-9-16(10-14-18)28-20(24)30-22(4,5)6;1-3-13-21-15-5-9-17(10-6-15)23(19,20)18-11-7-16(8-12-18)22-14-4-2;1-11(17)21-13-3-7-15(8-4-13)23(19,20)16-9-5-14(6-10-16)22-12(2)18/h7-14H,1-6H3;3-12H,1-2,13-14H2;3-10H,1-2H3
InChIKeyUPPJASHSKXHWBO-UHFFFAOYSA-N
XLogP11.17
TPSA244.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.26
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene with MolForge

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Related Compounds

[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;2-[4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenoxy]ethanol;1-(1-methoxyethoxy)-4-[4-(1-methoxyethoxy)phenyl]sulfonylbenzene;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
CID 160959040
[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 139649411
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
[dimethyl-(4-prop-2-enoxyphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 162405292
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
(4-prop-2-enoxyphenyl) 2-methoxyacetate
CID 174369154

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
The IUPAC name of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene (CID 161158431) is [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene.
What is the SMILES notation for [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
The canonical SMILES for [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene is C=CCOc1ccc(S(=O)(=O)c2ccc(OCC=C)cc2)cc1.CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1.CC(C)(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
The InChIKey is UPPJASHSKXHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8S.C18H18O4S.C16H14O6S/c1-21(2,3)29-19(23)27-15-7-11-17(12-8-15)31(25,26)18-13-9-16(10-14-18)28-20(24)30-22(4,5)6;1-3-13-21-15-5-9-17(10-6-15)23(19,20)18-11-7-16(8-12-18)22-14-4-2;1-11(17)21-13-3-7-15(8-4-13)23(19,20)16-9-5-14(6-10-16)22-12(2)18/h7-14H,1-6H3;3-12H,1-2,13-14H2;3-10H,1-2H3.
What are the key properties of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene has a molecular weight of 1115.26 g/mol, XLogP of 11.17, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene is sourced from PubChem (CID 161158431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).