2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium

C42H72O5S2 — CID 158196980

IUPAC2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium
SMILESCC.CC.CC.CCCCC(C)(C)C(C)(C)S(=O)(=O)[O-].CCCCC(C)(OC)OC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H22O3S.C8H18O2.3C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-7-8-9(2,3)10(4,5)14(11,12)13;1-5-6-7-8(2,9-3)10-4;3*1-2/h1-15H;6-8H2,1-5H3,(H,11,12,13);5-7H2,1-4H3;3*1-2H3/q+1;;;;;/p-1
InChIKeyGALMWLMOFZNUJU-UHFFFAOYSA-M
MW721.17 g/mol
LogP12.57
Rot. Bonds13

About 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium

2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium (PubChem CID 158196980) has the molecular formula C42H72O5S2 and a molecular weight of 721.17 g/mol. Its IUPAC name is 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium
PubChem CID158196980
Molecular FormulaC42H72O5S2
Molecular Weight721.17 g/mol
Exact Mass720.48
IUPAC Name2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium
SMILESCC.CC.CC.CCCCC(C)(C)C(C)(C)S(=O)(=O)[O-].CCCCC(C)(OC)OC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H22O3S.C8H18O2.3C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-7-8-9(2,3)10(4,5)14(11,12)13;1-5-6-7-8(2,9-3)10-4;3*1-2/h1-15H;6-8H2,1-5H3,(H,11,12,13);5-7H2,1-4H3;3*1-2H3/q+1;;;;;/p-1
InChIKeyGALMWLMOFZNUJU-UHFFFAOYSA-M
XLogP12.57
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.17
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium?
The IUPAC name of 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium (CID 158196980) is 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium?
The canonical SMILES for 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium is CC.CC.CC.CCCCC(C)(C)C(C)(C)S(=O)(=O)[O-].CCCCC(C)(OC)OC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium?
The InChIKey is GALMWLMOFZNUJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H22O3S.C8H18O2.3C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-7-8-9(2,3)10(4,5)14(11,12)13;1-5-6-7-8(2,9-3)10-4;3*1-2/h1-15H;6-8H2,1-5H3,(H,11,12,13);5-7H2,1-4H3;3*1-2H3/q+1;;;;;/p-1.
What are the key properties of 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium?
2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium has a molecular weight of 721.17 g/mol, XLogP of 12.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyhexane;ethane;2,3,3-trimethylheptane-2-sulfonate;triphenylsulfanium is sourced from PubChem (CID 158196980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).