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

C54H76BrNaO14S4 — CID 157056854

IUPACsodium;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
SMILESCC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)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/2C15H23S.2C12H16O7S.BrH.Na/c2*1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;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*7-10H,4-6,11-12H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyHYJXZZYDJGVSTR-UHFFFAOYSA-K
MW1180.35 g/mol
LogP1.91
Rot. Bonds8

About 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

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 (PubChem CID 157056854) has the molecular formula C54H76BrNaO14S4 and a molecular weight of 1180.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID157056854
Molecular FormulaC54H76BrNaO14S4
Molecular Weight1180.35 g/mol
Exact Mass1178.32
IUPAC Namesodium;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
SMILESCC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)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/2C15H23S.2C12H16O7S.BrH.Na/c2*1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;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*7-10H,4-6,11-12H2,1-3H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q2*+1;;;;+1/p-3
InChIKeyHYJXZZYDJGVSTR-UHFFFAOYSA-K
XLogP1.91
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.35
LogP ≤ 51.91
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)thian-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
2-[2,3-Bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonate;tris(4-methylphenyl)sulfanium
CID 161542278
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(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
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
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
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
Sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(1-phenyl-1-benzothiophen-1-ium);bromide
CID 158145601
2-(1-Adamantyloxycarbonyl)butane-1-sulfonate;3-(1-adamantyloxy)-2-cyclohexyl-3-oxopropane-1-sulfonate;ethyl 2-(1-methylcycloheptyl)acetate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylcyclohexane-1-carboxylate;tetrakis(triphenylsulfanium)
CID 158624050
Sodium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bis(5-phenyldibenzothiophen-5-ium);bromide
CID 159127416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)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)thian-1-ium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The InChIKey is HYJXZZYDJGVSTR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H23S.2C12H16O7S.BrH.Na/c2*1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;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*7-10H,4-6,11-12H2,1-3H3;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)thian-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)thian-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 1180.35 g/mol, XLogP of 1.91, 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)thian-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 157056854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).