4-(3-methylbutoxy)butyl ethanesulfonate

C11H24O4S — CID 139845470

IUPAC4-(3-methylbutoxy)butyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCOCCC(C)C
InChIInChI=1S/C11H24O4S/c1-4-16(12,13)15-9-6-5-8-14-10-7-11(2)3/h11H,4-10H2,1-3H3
InChIKeyQHMQYBRIKBSZBR-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.20
Rot. Bonds10

About 4-(3-methylbutoxy)butyl ethanesulfonate

4-(3-methylbutoxy)butyl ethanesulfonate (PubChem CID 139845470) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-(3-methylbutoxy)butyl ethanesulfonate.

Molecular Properties

Compound Name4-(3-methylbutoxy)butyl ethanesulfonate
PubChem CID139845470
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name4-(3-methylbutoxy)butyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCOCCC(C)C
InChIInChI=1S/C11H24O4S/c1-4-16(12,13)15-9-6-5-8-14-10-7-11(2)3/h11H,4-10H2,1-3H3
InChIKeyQHMQYBRIKBSZBR-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(3-Methylbutoxy)ethane-1-sulfonyl chloride
CID 61483450
Isoamylsultone
CID 22597177
Sodium 4-butoxybutane-1-sulfonate
CID 101396210
Butane-1,4-diyl bis(3-methylbutane-1-sulfonate)
CID 229685
4-(4-Fluorosulfonyl-2-methylbutoxy)-3-methylbutane-1-sulfonyl fluoride
CID 175156223
Sulfoisoamyl ether
CID 129803299
Butane-1,4-diyl bis(2-methylpropane-1-sulfonate)
CID 229684
4-Butoxybutane-1-sulfonate
CID 21488215
4-[4-(4-Methoxybutoxy)butoxy]butane-1-sulfinate
CID 21612856
Butyl 2-methylpropane-1-sulfonate
CID 22436769
Ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate
CID 57882965
3-Methylbutoxysulfinylmethyl 3-methylbutane-1-sulfinate
CID 59871747

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)butyl ethanesulfonate?
The IUPAC name of 4-(3-methylbutoxy)butyl ethanesulfonate (CID 139845470) is 4-(3-methylbutoxy)butyl ethanesulfonate.
What is the SMILES notation for 4-(3-methylbutoxy)butyl ethanesulfonate?
The canonical SMILES for 4-(3-methylbutoxy)butyl ethanesulfonate is CCS(=O)(=O)OCCCCOCCC(C)C.
What is the InChIKey of 4-(3-methylbutoxy)butyl ethanesulfonate?
The InChIKey is QHMQYBRIKBSZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S/c1-4-16(12,13)15-9-6-5-8-14-10-7-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 4-(3-methylbutoxy)butyl ethanesulfonate?
4-(3-methylbutoxy)butyl ethanesulfonate has a molecular weight of 252.38 g/mol, XLogP of 2.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)butyl ethanesulfonate is sourced from PubChem (CID 139845470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).