4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate

C6H12O8S2 — CID 163555955

IUPAC4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCCC1COS(=O)(=O)O1
InChIInChI=1S/C6H12O8S2/c7-15(8,9)12-4-2-1-3-6-5-13-16(10,11)14-6/h6H,1-5H2,(H,7,8,9)
InChIKeyFNBLDEUZQMNHFB-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.36
Rot. Bonds6

About 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate

4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate (PubChem CID 163555955) has the molecular formula C6H12O8S2 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate.

Molecular Properties

Compound Name4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate
PubChem CID163555955
Molecular FormulaC6H12O8S2
Molecular Weight276.29 g/mol
Exact Mass276.00
IUPAC Name4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCCC1COS(=O)(=O)O1
InChIInChI=1S/C6H12O8S2/c7-15(8,9)12-4-2-1-3-6-5-13-16(10,11)14-6/h6H,1-5H2,(H,7,8,9)
InChIKeyFNBLDEUZQMNHFB-UHFFFAOYSA-N
XLogP-0.36
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate
CID 129389133
bis[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methyl] carbonate
CID 155156503
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
18-oxooctadecyl hydrogen sulfate
CID 54176030
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
12-sulfanyldodecyl hydrogen sulfate
CID 118452917
6-trimethylsilylhexyl hydrogen sulfate
CID 54504627
8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate
CID 15646327
Sodiumn-tridecylsulphate
CID 131877406
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate?
The IUPAC name of 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate (CID 163555955) is 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate.
What is the SMILES notation for 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate?
The canonical SMILES for 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate is O=S(=O)(O)OCCCCC1COS(=O)(=O)O1.
What is the InChIKey of 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate?
The InChIKey is FNBLDEUZQMNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O8S2/c7-15(8,9)12-4-2-1-3-6-5-13-16(10,11)14-6/h6H,1-5H2,(H,7,8,9).
What are the key properties of 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate?
4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate has a molecular weight of 276.29 g/mol, XLogP of -0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate is sourced from PubChem (CID 163555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).