4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid

C15H20O5S — CID 118435696

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O5S/c16-21(17,18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)19-9-10-20-15/h1-4,13H,5-11H2,(H,16,17,18)
InChIKeyBJFZUERJPVOMPT-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.41
Rot. Bonds3

About 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid

4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid (PubChem CID 118435696) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid
PubChem CID118435696
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H20O5S/c16-21(17,18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)19-9-10-20-15/h1-4,13H,5-11H2,(H,16,17,18)
InChIKeyBJFZUERJPVOMPT-UHFFFAOYSA-N
XLogP2.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid (CID 118435696) is 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(CC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid?
The InChIKey is BJFZUERJPVOMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c16-21(17,18)14-3-1-12(2-4-14)11-13-5-7-15(8-6-13)19-9-10-20-15/h1-4,13H,5-11H2,(H,16,17,18).
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid?
4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid has a molecular weight of 312.39 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)benzenesulfonic acid is sourced from PubChem (CID 118435696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).