1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate

C8H16O10S3 — CID 170018991

IUPAC1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate
SMILESCCC(COS(=O)OCC1COS(=O)(=O)O1)OS(C)(=O)=O
InChIInChI=1S/C8H16O10S3/c1-3-7(17-20(2,10)11)4-14-19(9)15-5-8-6-16-21(12,13)18-8/h7-8H,3-6H2,1-2H3
InChIKeyOPOIYKVTJRABSU-UHFFFAOYSA-N
MW368.41 g/mol
LogP-0.99
Rot. Bonds9

About 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate

1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate (PubChem CID 170018991) has the molecular formula C8H16O10S3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate
PubChem CID170018991
Molecular FormulaC8H16O10S3
Molecular Weight368.41 g/mol
Exact Mass367.99
IUPAC Name1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate
SMILESCCC(COS(=O)OCC1COS(=O)(=O)O1)OS(C)(=O)=O
InChIInChI=1S/C8H16O10S3/c1-3-7(17-20(2,10)11)4-14-19(9)15-5-8-6-16-21(12,13)18-8/h7-8H,3-6H2,1-2H3
InChIKeyOPOIYKVTJRABSU-UHFFFAOYSA-N
XLogP-0.99
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate with MolForge

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Related Compounds

[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate
CID 129389133
4-(ethoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 153262727
(4S)-4-(butoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 90323097
bis[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methyl] carbonate
CID 155156503
4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate
CID 163555955
(1-hydroxy-5-oxopentan-2-yl) methanesulfonate
CID 71379664
4-iodo-1,3,2-dioxathiolane 2,2-dioxide
CID 90360634
2-(oxetan-3-yl)butyl methanesulfonate
CID 87350895
4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one
CID 167202699
5-oxopentan-2-yl methanesulfonate
CID 130367784
2-ethylsulfonyloxybutyl ethanesulfonate
CID 87128194
3-methylpentan-2-yl methanesulfonate
CID 89448678

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate?
The IUPAC name of 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate (CID 170018991) is 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate.
What is the SMILES notation for 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate?
The canonical SMILES for 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate is CCC(COS(=O)OCC1COS(=O)(=O)O1)OS(C)(=O)=O.
What is the InChIKey of 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate?
The InChIKey is OPOIYKVTJRABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O10S3/c1-3-7(17-20(2,10)11)4-14-19(9)15-5-8-6-16-21(12,13)18-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate?
1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate has a molecular weight of 368.41 g/mol, XLogP of -0.99, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methoxysulfinyloxy]butan-2-yl methanesulfonate is sourced from PubChem (CID 170018991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).