methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate

C9H20O5S — CID 22981846

IUPACmethyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate
SMILESCCC(C)COCC(O)CS(=O)(=O)OC
InChIInChI=1S/C9H20O5S/c1-4-8(2)5-14-6-9(10)7-15(11,12)13-3/h8-10H,4-7H2,1-3H3
InChIKeyRKPZSAQLUDQRMW-UHFFFAOYSA-N
MW240.32 g/mol
LogP0.39
Rot. Bonds8

About methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate

methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate (PubChem CID 22981846) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate
PubChem CID22981846
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Namemethyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate
SMILESCCC(C)COCC(O)CS(=O)(=O)OC
InChIInChI=1S/C9H20O5S/c1-4-8(2)5-14-6-9(10)7-15(11,12)13-3/h8-10H,4-7H2,1-3H3
InChIKeyRKPZSAQLUDQRMW-UHFFFAOYSA-N
XLogP0.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Propanesulfonic acid, 3-(1,3-dimethylbutoxy)-2-hydroxy-, sodium salt (1:1)
CID 23668624
1-Propanesulfonic acid, 3-butoxy-2-hydroxy-, sodium salt (1:1)
CID 23674486
3-Butoxy-2-hydroxypropane-1-sulfonic acid
CID 100902
2-Hydroxy-3-(4-methylpentan-2-yloxy)propane-1-sulfonic acid
CID 108531
CID 170844655
CID 170844655
3-Butoxy-2-hydroxypropane-1-sulfonate
CID 18335816
3-Ethoxy-2-hydroxypropane-1-sulfonate
CID 19833242
[1-(2,3-Dihydroxypropoxy)-3-hydroxypropan-2-yl] propane-1-sulfonate
CID 20467264
Sodium 1-(1-hydroxypropan-2-yloxy)-4-propan-2-yloxybutane-2-sulfonate
CID 20700098
3-(2-Hydroxybutoxy)propane-1-sulfonic acid
CID 22972290
Methyl 2-(2-ethylbutoxy)-1-hydroxyethanesulfonate
CID 53709978
Methyl 3-(2-ethylbutoxy)-2-hydroxypropane-1-sulfonate
CID 53938748

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate?
The IUPAC name of methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate (CID 22981846) is methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate.
What is the SMILES notation for methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate?
The canonical SMILES for methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate is CCC(C)COCC(O)CS(=O)(=O)OC.
What is the InChIKey of methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate?
The InChIKey is RKPZSAQLUDQRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S/c1-4-8(2)5-14-6-9(10)7-15(11,12)13-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate?
methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate has a molecular weight of 240.32 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(2-methylbutoxy)propane-1-sulfonate is sourced from PubChem (CID 22981846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).