(trimethyl-λ4-sulfanyl) hydrogen sulfate

C3H10O4S2 — CID 88842691

IUPAC(trimethyl-λ4-sulfanyl) hydrogen sulfate
SMILESCS(C)(C)OS(=O)(=O)O
InChIInChI=1S/C3H10O4S2/c1-8(2,3)7-9(4,5)6/h1-3H3,(H,4,5,6)
InChIKeyXZEOOEGPIVDNBI-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.41
Rot. Bonds2

About (trimethyl-λ4-sulfanyl) hydrogen sulfate

(trimethyl-λ4-sulfanyl) hydrogen sulfate (PubChem CID 88842691) has the molecular formula C3H10O4S2 and a molecular weight of 174.24 g/mol. Its IUPAC name is (trimethyl-λ4-sulfanyl) hydrogen sulfate.

Molecular Properties

Compound Name(trimethyl-λ4-sulfanyl) hydrogen sulfate
PubChem CID88842691
Molecular FormulaC3H10O4S2
Molecular Weight174.24 g/mol
Exact Mass174.00
IUPAC Name(trimethyl-λ4-sulfanyl) hydrogen sulfate
SMILESCS(C)(C)OS(=O)(=O)O
InChIInChI=1S/C3H10O4S2/c1-8(2,3)7-9(4,5)6/h1-3H3,(H,4,5,6)
InChIKeyXZEOOEGPIVDNBI-UHFFFAOYSA-N
XLogP0.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (trimethyl-λ4-sulfanyl) hydrogen sulfate?
The IUPAC name of (trimethyl-λ4-sulfanyl) hydrogen sulfate (CID 88842691) is (trimethyl-λ4-sulfanyl) hydrogen sulfate.
What is the SMILES notation for (trimethyl-λ4-sulfanyl) hydrogen sulfate?
The canonical SMILES for (trimethyl-λ4-sulfanyl) hydrogen sulfate is CS(C)(C)OS(=O)(=O)O.
What is the InChIKey of (trimethyl-λ4-sulfanyl) hydrogen sulfate?
The InChIKey is XZEOOEGPIVDNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10O4S2/c1-8(2,3)7-9(4,5)6/h1-3H3,(H,4,5,6).
What are the key properties of (trimethyl-λ4-sulfanyl) hydrogen sulfate?
(trimethyl-λ4-sulfanyl) hydrogen sulfate has a molecular weight of 174.24 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (trimethyl-λ4-sulfanyl) hydrogen sulfate is sourced from PubChem (CID 88842691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).