2-benzyl-1,4-dioxane-2-sulfonic acid

C11H14O5S — CID 91282898

IUPAC2-benzyl-1,4-dioxane-2-sulfonic acid
SMILESO=S(=O)(O)C1(Cc2ccccc2)COCCO1
InChIInChI=1S/C11H14O5S/c12-17(13,14)11(9-15-6-7-16-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,13,14)
InChIKeyBERWIINAWMPFNK-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.86
Rot. Bonds3

About 2-benzyl-1,4-dioxane-2-sulfonic acid

2-benzyl-1,4-dioxane-2-sulfonic acid (PubChem CID 91282898) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-benzyl-1,4-dioxane-2-sulfonic acid.

Molecular Properties

Compound Name2-benzyl-1,4-dioxane-2-sulfonic acid
PubChem CID91282898
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-benzyl-1,4-dioxane-2-sulfonic acid
SMILESO=S(=O)(O)C1(Cc2ccccc2)COCCO1
InChIInChI=1S/C11H14O5S/c12-17(13,14)11(9-15-6-7-16-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,13,14)
InChIKeyBERWIINAWMPFNK-UHFFFAOYSA-N
XLogP0.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.86
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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Related Compounds

2-benzyl-N-methyl-1,4-dioxan-2-amine
CID 57226129
[(2R)-2-benzyloxiran-2-yl]methanol
CID 15072879
3-benzyloxolan-3-ol
CID 63332039
2-benzyl-2-(2-benzyloxiran-2-yl)oxirane
CID 174859791
2-benzyl-5,8-dioxa-2-azaspiro[3.5]nonane
CID 138976884
8-benzyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-ol
CID 71426985
(2-benzyloxolan-2-yl)methanol
CID 126987678
(2R,3'aR,7'aR)-2',2'-dibenzylspiro[1,4-dioxane-2,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one
CID 10524791
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
2-[(2R)-2-benzyloxiran-2-yl]ethanamine
CID 151856778
(3S)-3-benzyl-3-[(1S)-1-hydroxyethyl]oxolan-2-one
CID 101174342
1-benzyl-5,8-dioxa-1-azaspiro[3.5]nonane
CID 70380943

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,4-dioxane-2-sulfonic acid?
The IUPAC name of 2-benzyl-1,4-dioxane-2-sulfonic acid (CID 91282898) is 2-benzyl-1,4-dioxane-2-sulfonic acid.
What is the SMILES notation for 2-benzyl-1,4-dioxane-2-sulfonic acid?
The canonical SMILES for 2-benzyl-1,4-dioxane-2-sulfonic acid is O=S(=O)(O)C1(Cc2ccccc2)COCCO1.
What is the InChIKey of 2-benzyl-1,4-dioxane-2-sulfonic acid?
The InChIKey is BERWIINAWMPFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c12-17(13,14)11(9-15-6-7-16-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,13,14).
What are the key properties of 2-benzyl-1,4-dioxane-2-sulfonic acid?
2-benzyl-1,4-dioxane-2-sulfonic acid has a molecular weight of 258.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,4-dioxane-2-sulfonic acid is sourced from PubChem (CID 91282898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).