2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid

C9H20O5S — CID 134602759

IUPAC2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid
SMILESCOC(C)(C)CCOC(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H20O5S/c1-8(2,13-5)6-7-14-9(3,4)15(10,11)12/h6-7H2,1-5H3,(H,10,11,12)
InChIKeyJBUWRYBXJMWBEE-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.44
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid

2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid (PubChem CID 134602759) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid
PubChem CID134602759
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Name2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid
SMILESCOC(C)(C)CCOC(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H20O5S/c1-8(2,13-5)6-7-14-9(3,4)15(10,11)12/h6-7H2,1-5H3,(H,10,11,12)
InChIKeyJBUWRYBXJMWBEE-UHFFFAOYSA-N
XLogP1.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-3-methyl-1-(2-methyl-4-methylsulfonylbutan-2-yl)oxybutane
CID 167212382
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
CID 106669365
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
2-methoxy-2-methylpropane-1-sulfonic acid
CID 22636946
2,5-dimethoxy-2,5-dimethylhexane
CID 552009
tert-butyl 4-(3-methoxy-3-methylbutoxy)-4-methylpentanoate
CID 88982761
(3-methoxy-3-methylbutoxy)carbonyl (3-methoxy-3-methylbutyl) carbonate
CID 140987016
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne
CID 130389054
[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl acetate
CID 118407791

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid (CID 134602759) is 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid is COC(C)(C)CCOC(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid?
The InChIKey is JBUWRYBXJMWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S/c1-8(2,13-5)6-7-14-9(3,4)15(10,11)12/h6-7H2,1-5H3,(H,10,11,12).
What are the key properties of 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid?
2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid has a molecular weight of 240.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid is sourced from PubChem (CID 134602759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).