2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid

C13H18O5S — CID 54256108

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2COC(C)(C)O2)c1
InChIInChI=1S/C13H18O5S/c1-9-4-5-12(19(14,15)16)10(6-9)7-11-8-17-13(2,3)18-11/h4-6,11H,7-8H2,1-3H3,(H,14,15,16)
InChIKeyRAELLRUQHNLQRR-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.94
Rot. Bonds3

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid (PubChem CID 54256108) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
PubChem CID54256108
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2COC(C)(C)O2)c1
InChIInChI=1S/C13H18O5S/c1-9-4-5-12(19(14,15)16)10(6-9)7-11-8-17-13(2,3)18-11/h4-6,11H,7-8H2,1-3H3,(H,14,15,16)
InChIKeyRAELLRUQHNLQRR-UHFFFAOYSA-N
XLogP1.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.94
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 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid (CID 54256108) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC2COC(C)(C)O2)c1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid?
The InChIKey is RAELLRUQHNLQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-9-4-5-12(19(14,15)16)10(6-9)7-11-8-17-13(2,3)18-11/h4-6,11H,7-8H2,1-3H3,(H,14,15,16).
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid has a molecular weight of 286.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54256108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).