4-methylsulfonyloxybutyl methanesulfonate

C6H14O6S2 — CID 2478

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IUPAC4-methylsulfonyloxybutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCOS(C)(=O)=O
InChIInChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
InChIKeyCOVZYZSDYWQREU-UHFFFAOYSA-N
MW246.31 g/mol
LogP-0.28
Rot. Bonds7

About 4-methylsulfonyloxybutyl methanesulfonate

4-methylsulfonyloxybutyl methanesulfonate (PubChem CID 2478) has the molecular formula C6H14O6S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-methylsulfonyloxybutyl methanesulfonate.

Molecular Properties

Compound Name4-methylsulfonyloxybutyl methanesulfonate
PubChem CID2478
Molecular FormulaC6H14O6S2
Molecular Weight246.31 g/mol
Exact Mass246.02
IUPAC Name4-methylsulfonyloxybutyl methanesulfonate
SMILESCS(=O)(=O)OCCCCOS(C)(=O)=O
InChIInChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
InChIKeyCOVZYZSDYWQREU-UHFFFAOYSA-N
XLogP-0.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Ethanediol, 1,2-dimethanesulfonate
CID 20796
1,3-Propanediol, 1,3-dimethanesulfonate
CID 27532
Butyl methanesulfonate
CID 15953
2-Butyne-1,4-diol, 1,4-dimethanesulfonate
CID 18019
1,3-Butanediol, dimethanesulfonate
CID 99795
(~2~H_8_)Butane-1,4-diyl dimethanesulfonate
CID 45038480
1,5,2,4-Dioxadithionane 2,2,4,4-tetraoxide
CID 175842
Butane-1,1-diyl dimethanesulfonate
CID 21978045
(R)-2-Methylbutane-1,4-diyl dimethanesulfonate
CID 10858216
1,4-Bis(fluoromethanesulfonyloxy)-butane
CID 365755
4-(Methanesulfonyloxy)-2-methylbutyl methanesulfonate
CID 10355246
Busulfan.busulfan
CID 18431910

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxybutyl methanesulfonate?
The IUPAC name of 4-methylsulfonyloxybutyl methanesulfonate (CID 2478) is 4-methylsulfonyloxybutyl methanesulfonate.
What is the SMILES notation for 4-methylsulfonyloxybutyl methanesulfonate?
The canonical SMILES for 4-methylsulfonyloxybutyl methanesulfonate is CS(=O)(=O)OCCCCOS(C)(=O)=O.
What is the InChIKey of 4-methylsulfonyloxybutyl methanesulfonate?
The InChIKey is COVZYZSDYWQREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3.
What are the key properties of 4-methylsulfonyloxybutyl methanesulfonate?
4-methylsulfonyloxybutyl methanesulfonate has a molecular weight of 246.31 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxybutyl methanesulfonate is sourced from PubChem (CID 2478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).