sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

C70H76BrNaO18S4 — CID 159442185

IUPACsodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)O.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/2C23H22O2S.2C12H16O7S.BrH.Na/c2*1-17-15-21(16-18(2)22(17)13-14-23(24)25)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*3-12,15-16H,13-14H2,1-2H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q;;;;;+1/p-1
InChIKeyOUMVDVFMGKQLBA-UHFFFAOYSA-M
MW1436.52 g/mol
LogP4.45
Rot. Bonds18

About sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide

sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (PubChem CID 159442185) has the molecular formula C70H76BrNaO18S4 and a molecular weight of 1436.52 g/mol. Its IUPAC name is sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide.

Molecular Properties

Compound Namesodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
PubChem CID159442185
Molecular FormulaC70H76BrNaO18S4
Molecular Weight1436.52 g/mol
Exact Mass1434.30
IUPAC Namesodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)O.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/2C23H22O2S.2C12H16O7S.BrH.Na/c2*1-17-15-21(16-18(2)22(17)13-14-23(24)25)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*3-12,15-16H,13-14H2,1-2H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q;;;;;+1/p-1
InChIKeyOUMVDVFMGKQLBA-UHFFFAOYSA-M
XLogP4.45
TPSA294.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001436.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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([4-(2-carboxyethyl)-3,5-dimethylphenyl]-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

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(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
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
1-(4-Hexylphenyl)-1-benzothiophen-1-ium;1-(4-methylphenyl)-1-benzothiophen-1-ium;bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate)
CID 159795652

Frequently Asked Questions

What is the IUPAC name of sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-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;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide (CID 159442185) is sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-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;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-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;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1CCC(=O)O.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([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
The InChIKey is OUMVDVFMGKQLBA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C23H22O2S.2C12H16O7S.BrH.Na/c2*1-17-15-21(16-18(2)22(17)13-14-23(24)25)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;2*13-10(5-20(15,16)17)19-11-7-1-6-2-8(4-7)12(14)18-9(11)3-6;;/h2*3-12,15-16H,13-14H2,1-2H3;2*6-9,11H,1-5H2,(H,15,16,17);1H;/q;;;;;+1/p-1.
What are the key properties of sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-diphenylsulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide?
sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-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 1436.52 g/mol, XLogP of 4.45, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis([4-(2-carboxyethyl)-3,5-dimethylphenyl]-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 159442185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).