butane;methyl methanesulfonate

C6H16O3S — CID 174496202

IUPACbutane;methyl methanesulfonate
SMILESCCCC.COS(C)(=O)=O
InChIInChI=1S/C4H10.C2H6O3S/c1-3-4-2;1-5-6(2,3)4/h3-4H2,1-2H3;1-2H3
InChIKeySFFNOIKAAWSBCR-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.40
Rot. Bonds2

About butane;methyl methanesulfonate

butane;methyl methanesulfonate (PubChem CID 174496202) has the molecular formula C6H16O3S and a molecular weight of 168.26 g/mol. Its IUPAC name is butane;methyl methanesulfonate.

Molecular Properties

Compound Namebutane;methyl methanesulfonate
PubChem CID174496202
Molecular FormulaC6H16O3S
Molecular Weight168.26 g/mol
Exact Mass168.08
IUPAC Namebutane;methyl methanesulfonate
SMILESCCCC.COS(C)(=O)=O
InChIInChI=1S/C4H10.C2H6O3S/c1-3-4-2;1-5-6(2,3)4/h3-4H2,1-2H3;1-2H3
InChIKeySFFNOIKAAWSBCR-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl methanesulfonate;methyl propanoate
CID 174856082
butane-1,4-diol;methyl methanesulfonate
CID 175275162
ethyl-methoxy-oxo-sulfanylidene-λ6-sulfane
CID 59395365
ethanamine;propyl methanesulfonate
CID 91463182
methyl 2-methylsulfonyloxyethanesulfonate
CID 170321655
methane;pentyl methanesulfonate
CID 158804088
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
methylimino(oxo)methane;methyl methanesulfonate
CID 87841952
1-ethylsulfonylethane;methoxymethane
CID 174793539
[diethyl(methyl)-lambda4-sulfanyl] methyl sulfate
CID 14073041
methyl N-[fluoro(propoxy)phosphoryl]sulfamate
CID 155207362
butane;hydroperoxymethane
CID 142008875

Frequently Asked Questions

What is the IUPAC name of butane;methyl methanesulfonate?
The IUPAC name of butane;methyl methanesulfonate (CID 174496202) is butane;methyl methanesulfonate.
What is the SMILES notation for butane;methyl methanesulfonate?
The canonical SMILES for butane;methyl methanesulfonate is CCCC.COS(C)(=O)=O.
What is the InChIKey of butane;methyl methanesulfonate?
The InChIKey is SFFNOIKAAWSBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C2H6O3S/c1-3-4-2;1-5-6(2,3)4/h3-4H2,1-2H3;1-2H3.
What are the key properties of butane;methyl methanesulfonate?
butane;methyl methanesulfonate has a molecular weight of 168.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl methanesulfonate is sourced from PubChem (CID 174496202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).