8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane

C15H18BrFO4S — CID 146397700

IUPAC8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H18BrFO4S/c16-13-2-1-12(9-14(13)17)22(18,19)10-11-3-5-15(6-4-11)20-7-8-21-15/h1-2,9,11H,3-8,10H2
InChIKeyBLYSDYBBQDODFH-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.30
Rot. Bonds3

About 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane

8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146397700) has the molecular formula C15H18BrFO4S and a molecular weight of 393.27 g/mol. Its IUPAC name is 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146397700
Molecular FormulaC15H18BrFO4S
Molecular Weight393.27 g/mol
Exact Mass392.01
IUPAC Name8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H18BrFO4S/c16-13-2-1-12(9-14(13)17)22(18,19)10-11-3-5-15(6-4-11)20-7-8-21-15/h1-2,9,11H,3-8,10H2
InChIKeyBLYSDYBBQDODFH-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Bromo-3-fluorophenyl)sulfonylmethyl]cyclohexan-1-ol
CID 58344274
8-(4-Bromo-2-fluorophenyl)sulfonyl-1-oxaspiro[4.5]decane
CID 90748146
8-[[4-Bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146380782
8-[(4-Bromo-3-fluorophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146381254
8-[[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397646
(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
CID 91146571
(7R)-7-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 91297513
2-Bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile
CID 146380779
8-(((4-Bromophenyl)thio)methyl)-1,4-dioxaspiro[4.5]decane
CID 146380987
8-(((4-Bromophenyl)sulfonyl)methyl)-1,4-dioxaspiro[4.5]decane
CID 146397631
8-[(4-Bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397738
1-Bromo-4-[(4-methoxycyclohexyl)methylsulfonyl]benzene
CID 156339939

Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146397700) is 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is O=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)c(F)c1.
What is the InChIKey of 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is BLYSDYBBQDODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO4S/c16-13-2-1-12(9-14(13)17)22(18,19)10-11-3-5-15(6-4-11)20-7-8-21-15/h1-2,9,11H,3-8,10H2.
What are the key properties of 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 393.27 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromo-3-fluorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146397700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).