4-ethylsulfonylbutyl acetate

C8H16O4S — CID 148641291

IUPAC4-ethylsulfonylbutyl acetate
SMILESCCS(=O)(=O)CCCCOC(C)=O
InChIInChI=1S/C8H16O4S/c1-3-13(10,11)7-5-4-6-12-8(2)9/h3-7H2,1-2H3
InChIKeyNKBNXNXFADBCMT-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.76
Rot. Bonds6

About 4-ethylsulfonylbutyl acetate

4-ethylsulfonylbutyl acetate (PubChem CID 148641291) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-ethylsulfonylbutyl acetate.

Molecular Properties

Compound Name4-ethylsulfonylbutyl acetate
PubChem CID148641291
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name4-ethylsulfonylbutyl acetate
SMILESCCS(=O)(=O)CCCCOC(C)=O
InChIInChI=1S/C8H16O4S/c1-3-13(10,11)7-5-4-6-12-8(2)9/h3-7H2,1-2H3
InChIKeyNKBNXNXFADBCMT-UHFFFAOYSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
CID 174660202
magnesium;hydride;pentyl acetate
CID 174803356
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
3-hydroxysulfonothioylpropyl acetate
CID 54132797
CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
6-prop-2-ynoxysulfonylhexyl acetate
CID 89235274
acetic acid;octyl acetate
CID 87556300

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonylbutyl acetate?
The IUPAC name of 4-ethylsulfonylbutyl acetate (CID 148641291) is 4-ethylsulfonylbutyl acetate.
What is the SMILES notation for 4-ethylsulfonylbutyl acetate?
The canonical SMILES for 4-ethylsulfonylbutyl acetate is CCS(=O)(=O)CCCCOC(C)=O.
What is the InChIKey of 4-ethylsulfonylbutyl acetate?
The InChIKey is NKBNXNXFADBCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-13(10,11)7-5-4-6-12-8(2)9/h3-7H2,1-2H3.
What are the key properties of 4-ethylsulfonylbutyl acetate?
4-ethylsulfonylbutyl acetate has a molecular weight of 208.28 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonylbutyl acetate is sourced from PubChem (CID 148641291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).