[3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate

C7H16O11S2 — CID 155613493

IUPAC[3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate
SMILESCC(C)C(COOO)(COS(=O)(=O)O)COS(=O)(=O)O
InChIInChI=1S/C7H16O11S2/c1-6(2)7(3-15-18-8,4-16-19(9,10)11)5-17-20(12,13)14/h6,8H,3-5H2,1-2H3,(H,9,10,11)(H,12,13,14)
InChIKeyLMRAYHGSJPBYEB-UHFFFAOYSA-N
MW340.33 g/mol
LogP-0.31
Rot. Bonds10

About [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate

[3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate (PubChem CID 155613493) has the molecular formula C7H16O11S2 and a molecular weight of 340.33 g/mol. Its IUPAC name is [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate
PubChem CID155613493
Molecular FormulaC7H16O11S2
Molecular Weight340.33 g/mol
Exact Mass340.01
IUPAC Name[3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate
SMILESCC(C)C(COOO)(COS(=O)(=O)O)COS(=O)(=O)O
InChIInChI=1S/C7H16O11S2/c1-6(2)7(3-15-18-8,4-16-19(9,10)11)5-17-20(12,13)14/h6,8H,3-5H2,1-2H3,(H,9,10,11)(H,12,13,14)
InChIKeyLMRAYHGSJPBYEB-UHFFFAOYSA-N
XLogP-0.31
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
2,2,4,4-tetramethylpentyl hydrogen sulfate
CID 121371300
[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
CID 59371914
2-(ethylamino)propyl hydrogen sulfate
CID 123389087
ethyl hydrogen sulfate
CID 6004
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
bis(2-hydroxypropyl) sulfate
CID 175252820
potassium [3-sulfooxy-2,2-bis(sulfooxymethyl)propyl] sulfate
CID 168867676
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate
CID 102271263
2,2-dihydroxyoctadecyl hydrogen sulfate
CID 175886358

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate?
The IUPAC name of [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate (CID 155613493) is [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate.
What is the SMILES notation for [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate?
The canonical SMILES for [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate is CC(C)C(COOO)(COS(=O)(=O)O)COS(=O)(=O)O.
What is the InChIKey of [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate?
The InChIKey is LMRAYHGSJPBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O11S2/c1-6(2)7(3-15-18-8,4-16-19(9,10)11)5-17-20(12,13)14/h6,8H,3-5H2,1-2H3,(H,9,10,11)(H,12,13,14).
What are the key properties of [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate?
[3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate has a molecular weight of 340.33 g/mol, XLogP of -0.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate is sourced from PubChem (CID 155613493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).