3-(3,3,3-trifluoropropylsulfonyl)propyl acetate

C8H13F3O4S — CID 174660202

IUPAC3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
SMILESCC(=O)OCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-7(12)15-4-2-5-16(13,14)6-3-8(9,10)11/h2-6H2,1H3
InChIKeyRSLGHJNIPRFFTN-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.31
Rot. Bonds6

About 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate

3-(3,3,3-trifluoropropylsulfonyl)propyl acetate (PubChem CID 174660202) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
PubChem CID174660202
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
SMILESCC(=O)OCCCS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-7(12)15-4-2-5-16(13,14)6-3-8(9,10)11/h2-6H2,1H3
InChIKeyRSLGHJNIPRFFTN-UHFFFAOYSA-N
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.31
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

4-ethylsulfonylbutyl acetate
CID 148641291
3-hydroxysulfonothioylpropyl acetate
CID 54132797
(4-bromo-4,4-difluorobutyl) acetate
CID 19915379
2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol
CID 160780783
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
11-acetyloxyundecyl acetate
CID 87784419
2,2-bis(4-acetyloxybutyl)propanedioic acid
CID 122217541
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 86696867
4,4-diethylhexyl acetate
CID 150852527
2-[2-(2-oxopropoxy)ethylsulfonyl]ethyl acetate
CID 123238715

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate?
The IUPAC name of 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate (CID 174660202) is 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate.
What is the SMILES notation for 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate?
The canonical SMILES for 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate is CC(=O)OCCCS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate?
The InChIKey is RSLGHJNIPRFFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-7(12)15-4-2-5-16(13,14)6-3-8(9,10)11/h2-6H2,1H3.
What are the key properties of 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate?
3-(3,3,3-trifluoropropylsulfonyl)propyl acetate has a molecular weight of 262.25 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylsulfonyl)propyl acetate is sourced from PubChem (CID 174660202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).