8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane

C15H19BrO4S — CID 146397631

IUPAC8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO4S/c16-13-1-3-14(4-2-13)21(17,18)11-12-5-7-15(8-6-12)19-9-10-20-15/h1-4,12H,5-11H2
InChIKeyGWCNUJSFPOTUGD-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.16
Rot. Bonds3

About 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane

8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146397631) has the molecular formula C15H19BrO4S and a molecular weight of 375.28 g/mol. Its IUPAC name is 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146397631
Molecular FormulaC15H19BrO4S
Molecular Weight375.28 g/mol
Exact Mass374.02
IUPAC Name8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESO=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO4S/c16-13-1-3-14(4-2-13)21(17,18)11-12-5-7-15(8-6-12)19-9-10-20-15/h1-4,12H,5-11H2
InChIKeyGWCNUJSFPOTUGD-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146397631) is 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is O=S(=O)(CC1CCC2(CC1)OCCO2)c1ccc(Br)cc1.
What is the InChIKey of 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is GWCNUJSFPOTUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4S/c16-13-1-3-14(4-2-13)21(17,18)11-12-5-7-15(8-6-12)19-9-10-20-15/h1-4,12H,5-11H2.
What are the key properties of 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 375.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146397631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).