butane-1,4-diol;methyl methanesulfonate

C6H16O5S — CID 175275162

IUPACbutane-1,4-diol;methyl methanesulfonate
SMILESCOS(C)(=O)=O.OCCCCO
InChIInChI=1S/C4H10O2.C2H6O3S/c5-3-1-2-4-6;1-5-6(2,3)4/h5-6H,1-4H2;1-2H3
InChIKeyAIBWNTVBDOIJCV-UHFFFAOYSA-N
MW200.26 g/mol
LogP-0.66
Rot. Bonds4

About butane-1,4-diol;methyl methanesulfonate

butane-1,4-diol;methyl methanesulfonate (PubChem CID 175275162) has the molecular formula C6H16O5S and a molecular weight of 200.26 g/mol. Its IUPAC name is butane-1,4-diol;methyl methanesulfonate.

Molecular Properties

Compound Namebutane-1,4-diol;methyl methanesulfonate
PubChem CID175275162
Molecular FormulaC6H16O5S
Molecular Weight200.26 g/mol
Exact Mass200.07
IUPAC Namebutane-1,4-diol;methyl methanesulfonate
SMILESCOS(C)(=O)=O.OCCCCO
InChIInChI=1S/C4H10O2.C2H6O3S/c5-3-1-2-4-6;1-5-6(2,3)4/h5-6H,1-4H2;1-2H3
InChIKeyAIBWNTVBDOIJCV-UHFFFAOYSA-N
XLogP-0.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-hydroxypentyl methanesulfonate
CID 19894604
methanesulfonic acid;4-methoxybutan-1-ol
CID 71419271
3-hydroxypropyl methyl sulfate
CID 54367099
butane;methyl methanesulfonate
CID 174496202
4-hydroxybutyl methanesulfonate;methane;methanesulfinate
CID 167701723
methoxymethane;octane-1,8-diol
CID 175193596
6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
CID 118575706
azane;2-hydroxyethyl methyl sulfate
CID 87122976
N-(4-hydroxybutyl)-N-methylsulfonylmethanesulfonamide
CID 87416448
methyl methanesulfonate;methyl propanoate
CID 174856082
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
pentan-1-ol;sulfuric acid
CID 87844098

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;methyl methanesulfonate?
The IUPAC name of butane-1,4-diol;methyl methanesulfonate (CID 175275162) is butane-1,4-diol;methyl methanesulfonate.
What is the SMILES notation for butane-1,4-diol;methyl methanesulfonate?
The canonical SMILES for butane-1,4-diol;methyl methanesulfonate is COS(C)(=O)=O.OCCCCO.
What is the InChIKey of butane-1,4-diol;methyl methanesulfonate?
The InChIKey is AIBWNTVBDOIJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C2H6O3S/c5-3-1-2-4-6;1-5-6(2,3)4/h5-6H,1-4H2;1-2H3.
What are the key properties of butane-1,4-diol;methyl methanesulfonate?
butane-1,4-diol;methyl methanesulfonate has a molecular weight of 200.26 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;methyl methanesulfonate is sourced from PubChem (CID 175275162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).