sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

C60H68BrNaO14S4 — CID 157076581

IUPACsodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.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/2C18H19S.2C12H16O7S.BrH.Na/c2*1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*4-13H,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyZDIHKOHBINGTMC-UHFFFAOYSA-K
MW1244.35 g/mol
LogP5.37
Rot. Bonds8

About sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (PubChem CID 157076581) has the molecular formula C60H68BrNaO14S4 and a molecular weight of 1244.35 g/mol. Its IUPAC name is sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide.

Molecular Properties

Compound Namesodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
PubChem CID157076581
Molecular FormulaC60H68BrNaO14S4
Molecular Weight1244.35 g/mol
Exact Mass1242.26
IUPAC Namesodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.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/2C18H19S.2C12H16O7S.BrH.Na/c2*1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*4-13H,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyZDIHKOHBINGTMC-UHFFFAOYSA-K
XLogP5.37
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);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

2-[2-(Adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-dodecylphenyl)-1-benzothiophen-1-ium;2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate
CID 157724116
Sodium;bis(diphenyl(trifluoromethyl)sulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 159241247
Sodium;bis(2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium);methane;bromide
CID 159842129
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2,2-difluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propaneperoxoate;1-(4-hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;(4-methylphenyl)-diphenylsulfanium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);1-phenyl-1-benzothiophen-1-ium;triphenylsulfanium
CID 160840419
methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 139090942
Sodium;bis(1-(4-tert-butylphenyl)thian-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157056854
Sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(tris(4-tert-butylphenyl)sulfanium);bromide
CID 157059667
Adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
CID 157282034
Sodium;bis(naphthalen-1-yl(diphenyl)sulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157318923
Sodium;bis(bis(4-tert-butylphenyl)-methylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157525646
CID 157581797
CID 157581797
Sodium;bis(dinaphthalen-1-yl(phenyl)sulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 157882891

Frequently Asked Questions

What is the IUPAC name of sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The IUPAC name of sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (CID 157076581) is sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);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;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The canonical SMILES for sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.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;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The InChIKey is ZDIHKOHBINGTMC-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H19S.2C12H16O7S.BrH.Na/c2*1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*4-13H,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3.
What are the key properties of sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide has a molecular weight of 1244.35 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1-(4-tert-butylphenyl)-1-benzothiophen-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is sourced from PubChem (CID 157076581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).