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

C15H18BrClO4S — CID 146397738

IUPAC8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H18BrClO4S/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
InChIKeyVPCXSQUQGFTHGF-UHFFFAOYSA-N
MW409.73 g/mol
LogP3.81
Rot. Bonds3

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

8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146397738) has the molecular formula C15H18BrClO4S and a molecular weight of 409.73 g/mol. Its IUPAC name is 8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146397738
Molecular FormulaC15H18BrClO4S
Molecular Weight409.73 g/mol
Exact Mass407.98
IUPAC Name8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H18BrClO4S/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
InChIKeyVPCXSQUQGFTHGF-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.73
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146397738) is 8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is O=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is VPCXSQUQGFTHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO4S/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-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[(4-bromo-3-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 409.73 g/mol, XLogP of 3.81, 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-chlorophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146397738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).