[4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate

C10H14BrF5O4S — CID 134877948

IUPAC[4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate
SMILESCC(=O)OC1CCC(OC(C)=O)C(S(F)(F)(F)(F)F)C1Br
InChIInChI=1S/C10H14BrF5O4S/c1-5(17)19-7-3-4-8(20-6(2)18)10(9(7)11)21(12,13,14,15)16/h7-10H,3-4H2,1-2H3
InChIKeyACHBURPVGVHCPN-UHFFFAOYSA-N
MW405.18 g/mol
LogP4.07
Rot. Bonds3

About [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate

[4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate (PubChem CID 134877948) has the molecular formula C10H14BrF5O4S and a molecular weight of 405.18 g/mol. Its IUPAC name is [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate
PubChem CID134877948
Molecular FormulaC10H14BrF5O4S
Molecular Weight405.18 g/mol
Exact Mass403.97
IUPAC Name[4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate
SMILESCC(=O)OC1CCC(OC(C)=O)C(S(F)(F)(F)(F)F)C1Br
InChIInChI=1S/C10H14BrF5O4S/c1-5(17)19-7-3-4-8(20-6(2)18)10(9(7)11)21(12,13,14,15)16/h7-10H,3-4H2,1-2H3
InChIKeyACHBURPVGVHCPN-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.18
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxycyclobutyl) acetate
CID 68941344
[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
CID 139016634
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(1R,2R,3R)-2,3-diaminocyclopentyl] acetate
CID 167445479
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
(2,6,9-triacetyloxy-13-oxo-13lambda4-thiabicyclo[8.2.1]tridecan-5-yl) acetate
CID 13013140

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate?
The IUPAC name of [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate (CID 134877948) is [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate?
The canonical SMILES for [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate is CC(=O)OC1CCC(OC(C)=O)C(S(F)(F)(F)(F)F)C1Br.
What is the InChIKey of [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate?
The InChIKey is ACHBURPVGVHCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF5O4S/c1-5(17)19-7-3-4-8(20-6(2)18)10(9(7)11)21(12,13,14,15)16/h7-10H,3-4H2,1-2H3.
What are the key properties of [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate?
[4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate has a molecular weight of 405.18 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate is sourced from PubChem (CID 134877948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).