ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)

C62H82O6S4 — CID 87388668

IUPACethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(S(=O)(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/2C30H39S.C2H6O6S2/c2*1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-2(9(3,4)5)10(6,7)8/h2*10-21H,1-9H3;2H,1H3,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2
InChIKeyKDLNWBDOSHFDFI-UHFFFAOYSA-L
MW1051.60 g/mol
LogP15.77
Rot. Bonds8

About ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)

ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) (PubChem CID 87388668) has the molecular formula C62H82O6S4 and a molecular weight of 1051.60 g/mol. Its IUPAC name is ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium).

Molecular Properties

Compound Nameethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
PubChem CID87388668
Molecular FormulaC62H82O6S4
Molecular Weight1051.60 g/mol
Exact Mass1050.50
IUPAC Nameethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(S(=O)(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/2C30H39S.C2H6O6S2/c2*1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-2(9(3,4)5)10(6,7)8/h2*10-21H,1-9H3;2H,1H3,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2
InChIKeyKDLNWBDOSHFDFI-UHFFFAOYSA-L
XLogP15.77
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.60
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
CID 173041653
CID 173041653
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 22290416
bis(4-tert-butylphenyl)-[4-(2-iodopropan-2-yl)phenyl]sulfanium
CID 163900303
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 158429301

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?
The IUPAC name of ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) (CID 87388668) is ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium).
What is the SMILES notation for ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?
The canonical SMILES for ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(S(=O)(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?
The InChIKey is KDLNWBDOSHFDFI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H39S.C2H6O6S2/c2*1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-2(9(3,4)5)10(6,7)8/h2*10-21H,1-9H3;2H,1H3,(H,3,4,5)(H,6,7,8)/q2*+1;/p-2.
What are the key properties of ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)?
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) has a molecular weight of 1051.60 g/mol, XLogP of 15.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium) is sourced from PubChem (CID 87388668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).