4-hydroxybutyl methanesulfonate;methane;methanesulfinate

C7H19O6S2- — CID 167701723

IUPAC4-hydroxybutyl methanesulfonate;methane;methanesulfinate
SMILESC.CS(=O)(=O)OCCCCO.CS(=O)[O-]
InChIInChI=1S/C5H12O4S.CH4O2S.CH4/c1-10(7,8)9-5-3-2-4-6;1-4(2)3;/h6H,2-5H2,1H3;1H3,(H,2,3);1H4/p-1
InChIKeyYSOVZBKGJSUVNQ-UHFFFAOYSA-M
MW263.36 g/mol
LogP-0.13
Rot. Bonds5

About 4-hydroxybutyl methanesulfonate;methane;methanesulfinate

4-hydroxybutyl methanesulfonate;methane;methanesulfinate (PubChem CID 167701723) has the molecular formula C7H19O6S2- and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-hydroxybutyl methanesulfonate;methane;methanesulfinate.

Molecular Properties

Compound Name4-hydroxybutyl methanesulfonate;methane;methanesulfinate
PubChem CID167701723
Molecular FormulaC7H19O6S2-
Molecular Weight263.36 g/mol
Exact Mass263.06
IUPAC Name4-hydroxybutyl methanesulfonate;methane;methanesulfinate
SMILESC.CS(=O)(=O)OCCCCO.CS(=O)[O-]
InChIInChI=1S/C5H12O4S.CH4O2S.CH4/c1-10(7,8)9-5-3-2-4-6;1-4(2)3;/h6H,2-5H2,1H3;1H3,(H,2,3);1H4/p-1
InChIKeyYSOVZBKGJSUVNQ-UHFFFAOYSA-M
XLogP-0.13
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxypentyl methanesulfonate
CID 19894604
6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
CID 118575706
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
butane-1,4-diol;methyl methanesulfonate
CID 175275162
methane;pentyl methanesulfonate
CID 158804088
lithium 5-hydroxypentyl sulfate
CID 23563916
12-hydroxydodecyl sulfate
CID 167388974
2-methylsulfonyloxyethanesulfinate
CID 175079217
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;4-methylsulfonyloxybutyl methanesulfonate
CID 23617416
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
methanesulfonic acid;4-methoxybutan-1-ol
CID 71419271
dodecyl 12-hydroxydodecyl sulfate
CID 54032685

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl methanesulfonate;methane;methanesulfinate?
The IUPAC name of 4-hydroxybutyl methanesulfonate;methane;methanesulfinate (CID 167701723) is 4-hydroxybutyl methanesulfonate;methane;methanesulfinate.
What is the SMILES notation for 4-hydroxybutyl methanesulfonate;methane;methanesulfinate?
The canonical SMILES for 4-hydroxybutyl methanesulfonate;methane;methanesulfinate is C.CS(=O)(=O)OCCCCO.CS(=O)[O-].
What is the InChIKey of 4-hydroxybutyl methanesulfonate;methane;methanesulfinate?
The InChIKey is YSOVZBKGJSUVNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O4S.CH4O2S.CH4/c1-10(7,8)9-5-3-2-4-6;1-4(2)3;/h6H,2-5H2,1H3;1H3,(H,2,3);1H4/p-1.
What are the key properties of 4-hydroxybutyl methanesulfonate;methane;methanesulfinate?
4-hydroxybutyl methanesulfonate;methane;methanesulfinate has a molecular weight of 263.36 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl methanesulfonate;methane;methanesulfinate is sourced from PubChem (CID 167701723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).