4-propan-2-yloxybutyl ethanesulfonate

C9H20O4S — CID 139845380

IUPAC4-propan-2-yloxybutyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCOC(C)C
InChIInChI=1S/C9H20O4S/c1-4-14(10,11)13-8-6-5-7-12-9(2)3/h9H,4-8H2,1-3H3
InChIKeyQROYSRZDWSFWIY-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.56
Rot. Bonds8

About 4-propan-2-yloxybutyl ethanesulfonate

4-propan-2-yloxybutyl ethanesulfonate (PubChem CID 139845380) has the molecular formula C9H20O4S and a molecular weight of 224.32 g/mol. Its IUPAC name is 4-propan-2-yloxybutyl ethanesulfonate.

Molecular Properties

Compound Name4-propan-2-yloxybutyl ethanesulfonate
PubChem CID139845380
Molecular FormulaC9H20O4S
Molecular Weight224.32 g/mol
Exact Mass224.11
IUPAC Name4-propan-2-yloxybutyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCOC(C)C
InChIInChI=1S/C9H20O4S/c1-4-14(10,11)13-8-6-5-7-12-9(2)3/h9H,4-8H2,1-3H3
InChIKeyQROYSRZDWSFWIY-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.56
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

4-Ethoxy-1-pentanesulfonic acid
CID 407197
4-Butoxybutane-1-sulfonyl chloride
CID 64199761
Sodium 4-butoxybutane-1-sulfonate
CID 101396210
4-Ethylsulfonyloxybutyl ethanesulfonate
CID 229587
1-Butanesulfonic acid,4-butanediyl ester
CID 229683
Methyl 2-methoxyhexanesulfonate
CID 129727675
Ethylmethoxy ethoxyethyl sulfone
CID 171904711
Propan-2-yl 2-propan-2-yloxyethanesulfonate
CID 177801654
4-Propylsulfonyloxybutyl propane-1-sulfonate
CID 319127
2-[2-(2-Propan-2-yloxyethylsulfonyl)ethoxy]propane
CID 15864750
4-Propan-2-ylsulfonyloxybutyl propane-2-sulfonate
CID 18435281
4-Butoxybutane-1-sulfonic acid
CID 19077030

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxybutyl ethanesulfonate?
The IUPAC name of 4-propan-2-yloxybutyl ethanesulfonate (CID 139845380) is 4-propan-2-yloxybutyl ethanesulfonate.
What is the SMILES notation for 4-propan-2-yloxybutyl ethanesulfonate?
The canonical SMILES for 4-propan-2-yloxybutyl ethanesulfonate is CCS(=O)(=O)OCCCCOC(C)C.
What is the InChIKey of 4-propan-2-yloxybutyl ethanesulfonate?
The InChIKey is QROYSRZDWSFWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S/c1-4-14(10,11)13-8-6-5-7-12-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 4-propan-2-yloxybutyl ethanesulfonate?
4-propan-2-yloxybutyl ethanesulfonate has a molecular weight of 224.32 g/mol, XLogP of 1.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxybutyl ethanesulfonate is sourced from PubChem (CID 139845380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).