sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

C76H92BrNaO20S4 — CID 158532763

IUPACsodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESC=C(/C=C(C)\C(=C\C)OC)[S+](c1ccccc1)c1ccccc1.CC(C)(C)OC=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+]
InChIInChI=1S/C26H29O3S.C21H23OS.2C12H16O7S.C5H10O2.BrH.Na/c1-19-16-23(17-20(2)25(19)28-18-24(27)29-26(3,4)5)30(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-5-21(22-4)17(2)16-18(3)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;1-5(2,3)7-4-6;;/h6-17H,18H2,1-5H3;5-16H,3H2,1-2,4H3;2*6-9,11H,1-5H2,(H,15,16,17);4H,1-3H3;1H;/q2*+1;;;;;+1/p-3/b;17-16-,21-5-;;;;;
InChIKeyFZRPKORMJYTQDM-UKKFCNISSA-K
MW1556.71 g/mol
LogP6.43
Rot. Bonds19

About sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (PubChem CID 158532763) has the molecular formula C76H92BrNaO20S4 and a molecular weight of 1556.71 g/mol. Its IUPAC name is sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide.

Molecular Properties

Compound Namesodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
PubChem CID158532763
Molecular FormulaC76H92BrNaO20S4
Molecular Weight1556.71 g/mol
Exact Mass1554.41
IUPAC Namesodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESC=C(/C=C(C)\C(=C\C)OC)[S+](c1ccccc1)c1ccccc1.CC(C)(C)OC=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+]
InChIInChI=1S/C26H29O3S.C21H23OS.2C12H16O7S.C5H10O2.BrH.Na/c1-19-16-23(17-20(2)25(19)28-18-24(27)29-26(3,4)5)30(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-5-21(22-4)17(2)16-18(3)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;1-5(2,3)7-4-6;;/h6-17H,18H2,1-5H3;5-16H,3H2,1-2,4H3;2*6-9,11H,1-5H2,(H,15,16,17);4H,1-3H3;1H;/q2*+1;;;;;+1/p-3/b;17-16-,21-5-;;;;;
InChIKeyFZRPKORMJYTQDM-UKKFCNISSA-K
XLogP6.43
TPSA290.66 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.71
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide with MolForge

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Related Compounds

Sodium;bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157355642
Sodium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;(4-heptoxy-3,5-dimethylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 158916623
Bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
CID 160920655
[3,5-Dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 140601079
[3,5-Dimethyl-4-[2-[(2-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140681164
Sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);2-hydroxy-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate;bromide
CID 157430216
[4-(Carboxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
CID 157805022
Sodium;bis([4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157807255
Sodium;bis((4-hexoxy-3,5-dimethylphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157855527
Sodium;bis([4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 158013611
Sodium;bis([3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 158147948
Sodium;bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate);bromide
CID 158165405

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The IUPAC name of sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (CID 158532763) is sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide.
What is the SMILES notation for sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The canonical SMILES for sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is C=C(/C=C(C)\C(=C\C)OC)[S+](c1ccccc1)c1ccccc1.CC(C)(C)OC=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)C(=O)OC1C3.[Br-].[Na+].
What is the InChIKey of sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The InChIKey is FZRPKORMJYTQDM-UKKFCNISSA-K. The full InChI is InChI=1S/C26H29O3S.C21H23OS.2C12H16O7S.C5H10O2.BrH.Na/c1-19-16-23(17-20(2)25(19)28-18-24(27)29-26(3,4)5)30(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-5-21(22-4)17(2)16-18(3)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;1-5(2,3)7-4-6;;/h6-17H,18H2,1-5H3;5-16H,3H2,1-2,4H3;2*6-9,11H,1-5H2,(H,15,16,17);4H,1-3H3;1H;/q2*+1;;;;;+1/p-3/b;17-16-,21-5-;;;;;.
What are the key properties of sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide has a molecular weight of 1556.71 g/mol, XLogP of 6.43, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl formate;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[(3Z,5Z)-5-methoxy-4-methylhepta-1,3,5-trien-2-yl]-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is sourced from PubChem (CID 158532763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).