2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium

C26H30O5S2 — CID 158707541

IUPAC2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H16O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h1-15H;4-6H2,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyIIHOTIDDBMECHZ-UHFFFAOYSA-M
MW486.66 g/mol
LogP5.29
Rot. Bonds8

About 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium (PubChem CID 158707541) has the molecular formula C26H30O5S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium
PubChem CID158707541
Molecular FormulaC26H30O5S2
Molecular Weight486.66 g/mol
Exact Mass486.15
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H16O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h1-15H;4-6H2,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyIIHOTIDDBMECHZ-UHFFFAOYSA-M
XLogP5.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.29
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium (CID 158707541) is 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium is CCC(C)(C)C(=O)OCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium?
The InChIKey is IIHOTIDDBMECHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H16O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h1-15H;4-6H2,1-3H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium?
2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium has a molecular weight of 486.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 158707541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).