ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate

C76H106Cl2O16S5 — CID 161433784

IUPACethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccc(C(C)C)cc1.C=COS(=O)(=O)c1ccc(C(C)C)cc1.CC(C)OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.CC(C)c1ccc(S(=O)(=O)OC(C)C(C)C)cc1.CCOS(=O)(=O)c1c(C(C)C)cc(C(=O)c2cc(Cl)ccc2Cl)cc1C(C)C
InChIInChI=1S/C21H24Cl2O4S.C18H30O3S.C14H22O3S.C12H16O3S.C11H14O3S/c1-6-27-28(25,26)21-16(12(2)3)9-14(10-17(21)13(4)5)20(24)18-11-15(22)7-8-19(18)23;1-11(2)15-9-16(12(3)4)18(17(10-15)13(5)6)22(19,20)21-14(7)8;1-10(2)12(5)17-18(15,16)14-8-6-13(7-9-14)11(3)4;1-4-9-15-16(13,14)12-7-5-11(6-8-12)10(2)3;1-4-14-15(12,13)11-7-5-10(6-8-11)9(2)3/h7-13H,6H2,1-5H3;9-14H,1-8H3;6-12H,1-5H3;4-8,10H,1,9H2,2-3H3;4-9H,1H2,2-3H3
InChIKeyVYJGFWBHDCGRRK-UHFFFAOYSA-N
MW1506.91 g/mol
LogP20.29
Rot. Bonds27

About ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate

ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate (PubChem CID 161433784) has the molecular formula C76H106Cl2O16S5 and a molecular weight of 1506.91 g/mol. Its IUPAC name is ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Nameethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate
PubChem CID161433784
Molecular FormulaC76H106Cl2O16S5
Molecular Weight1506.91 g/mol
Exact Mass1504.55
IUPAC Nameethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccc(C(C)C)cc1.C=COS(=O)(=O)c1ccc(C(C)C)cc1.CC(C)OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.CC(C)c1ccc(S(=O)(=O)OC(C)C(C)C)cc1.CCOS(=O)(=O)c1c(C(C)C)cc(C(=O)c2cc(Cl)ccc2Cl)cc1C(C)C
InChIInChI=1S/C21H24Cl2O4S.C18H30O3S.C14H22O3S.C12H16O3S.C11H14O3S/c1-6-27-28(25,26)21-16(12(2)3)9-14(10-17(21)13(4)5)20(24)18-11-15(22)7-8-19(18)23;1-11(2)15-9-16(12(3)4)18(17(10-15)13(5)6)22(19,20)21-14(7)8;1-10(2)12(5)17-18(15,16)14-8-6-13(7-9-14)11(3)4;1-4-9-15-16(13,14)12-7-5-11(6-8-12)10(2)3;1-4-14-15(12,13)11-7-5-10(6-8-11)9(2)3/h7-13H,6H2,1-5H3;9-14H,1-8H3;6-12H,1-5H3;4-8,10H,1,9H2,2-3H3;4-9H,1H2,2-3H3
InChIKeyVYJGFWBHDCGRRK-UHFFFAOYSA-N
XLogP20.29
TPSA233.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.91
LogP ≤ 520.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate?
The IUPAC name of ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate (CID 161433784) is ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate is C=CCOS(=O)(=O)c1ccc(C(C)C)cc1.C=COS(=O)(=O)c1ccc(C(C)C)cc1.CC(C)OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.CC(C)c1ccc(S(=O)(=O)OC(C)C(C)C)cc1.CCOS(=O)(=O)c1c(C(C)C)cc(C(=O)c2cc(Cl)ccc2Cl)cc1C(C)C.
What is the InChIKey of ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate?
The InChIKey is VYJGFWBHDCGRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2O4S.C18H30O3S.C14H22O3S.C12H16O3S.C11H14O3S/c1-6-27-28(25,26)21-16(12(2)3)9-14(10-17(21)13(4)5)20(24)18-11-15(22)7-8-19(18)23;1-11(2)15-9-16(12(3)4)18(17(10-15)13(5)6)22(19,20)21-14(7)8;1-10(2)12(5)17-18(15,16)14-8-6-13(7-9-14)11(3)4;1-4-9-15-16(13,14)12-7-5-11(6-8-12)10(2)3;1-4-14-15(12,13)11-7-5-10(6-8-11)9(2)3/h7-13H,6H2,1-5H3;9-14H,1-8H3;6-12H,1-5H3;4-8,10H,1,9H2,2-3H3;4-9H,1H2,2-3H3.
What are the key properties of ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate?
ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate has a molecular weight of 1506.91 g/mol, XLogP of 20.29, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-propan-2-ylbenzenesulfonate;ethyl 4-(2,5-dichlorobenzoyl)-2,6-di(propan-2-yl)benzenesulfonate;3-methylbutan-2-yl 4-propan-2-ylbenzenesulfonate;propan-2-yl 2,4,6-tri(propan-2-yl)benzenesulfonate;prop-2-enyl 4-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 161433784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).