ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane

C18H40O5S — CID 91575289

IUPACethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane
SMILESCCC(C)C.CCOS(=O)(=O)CCCOCCCCOC(C)CC
InChIInChI=1S/C13H28O5S.C5H12/c1-4-13(3)17-11-7-6-9-16-10-8-12-19(14,15)18-5-2;1-4-5(2)3/h13H,4-12H2,1-3H3;5H,4H2,1-3H3
InChIKeyPHVWIZNCYWRMIR-UHFFFAOYSA-N
MW368.58 g/mol
LogP4.41
Rot. Bonds14

About ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane

ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane (PubChem CID 91575289) has the molecular formula C18H40O5S and a molecular weight of 368.58 g/mol. Its IUPAC name is ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane.

Molecular Properties

Compound Nameethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane
PubChem CID91575289
Molecular FormulaC18H40O5S
Molecular Weight368.58 g/mol
Exact Mass368.26
IUPAC Nameethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane
SMILESCCC(C)C.CCOS(=O)(=O)CCCOCCCCOC(C)CC
InChIInChI=1S/C13H28O5S.C5H12/c1-4-13(3)17-11-7-6-9-16-10-8-12-19(14,15)18-5-2;1-4-5(2)3/h13H,4-12H2,1-3H3;5H,4H2,1-3H3
InChIKeyPHVWIZNCYWRMIR-UHFFFAOYSA-N
XLogP4.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
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

Butane-1,4-diyl bis(2,3-dimethylbutane-1-sulfonate)
CID 229688
Ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate
CID 57882965
[4-(3-Methylbutoxy)-2-(3-methylbutoxymethyl)butyl] methanesulfonate
CID 88558170
2-Methylbutane;methyl 2-butan-2-yloxyethanesulfonate
CID 91001998
3-(3-Methylbutoxy)propyl ethanesulfonate
CID 139845315
4-Propan-2-yloxybutyl ethanesulfonate
CID 139845380
4-(2-Methylpropoxy)butyl ethanesulfonate
CID 139845461
4-(3-Methylbutoxy)butyl ethanesulfonate
CID 139845470
Ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)
CID 159237213
Methane;2-methylpropane;1-methylsulfonyl-3-propan-2-yloxypropane;1-propan-2-yloxybutane;bis(1-propan-2-yloxypropane)
CID 168416856
2-[(Propan-2-yloxy)methyl]butane-1-sulfonyl chloride
CID 64999357
2-{[2-(Propan-2-yloxy)ethoxy]methyl}butane-1-sulfonyl chloride
CID 64999408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane?
The IUPAC name of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane (CID 91575289) is ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane.
What is the SMILES notation for ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane?
The canonical SMILES for ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane is CCC(C)C.CCOS(=O)(=O)CCCOCCCCOC(C)CC.
What is the InChIKey of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane?
The InChIKey is PHVWIZNCYWRMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5S.C5H12/c1-4-13(3)17-11-7-6-9-16-10-8-12-19(14,15)18-5-2;1-4-5(2)3/h13H,4-12H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane?
ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane has a molecular weight of 368.58 g/mol, XLogP of 4.41, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane is sourced from PubChem (CID 91575289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).