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

C13H18O5S — CID 54256106

IUPAC2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2COC(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)/t11-/m1/s1
InChIKeyRAELLRUQHNLQRR-LLVKDONJSA-N
MW286.35 g/mol
LogP1.94
Rot. Bonds3

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

2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 54256106) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid
PubChem CID54256106
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2COC(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)/t11-/m1/s1
InChIKeyRAELLRUQHNLQRR-LLVKDONJSA-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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Related Compounds

1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
4-Methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid
CID 87271451
2-[2-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 54014899
2-[2-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131269
2-[1-[2-(2-Fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 87131346
2-[2-[2-(2-Fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 87131347
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)benzenesulfonic acid
CID 90073692
2-[(3-Fluorooxolan-3-yl)methyl]-4-methylbenzenesulfonic acid
CID 174220012
[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13195562
(2,2-Dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
CID 21195369
6-(2-Methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
CID 10641064
[(2S)-2-[(1S,2R,5S)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexyl]propyl] 4-methylbenzenesulfonate
CID 10739542

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid (CID 54256106) is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@@H]2COC(C)(C)O2)c1.
What is the InChIKey of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is RAELLRUQHNLQRR-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid?
2-[[(4R)-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54256106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).