4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid

C13H18O5S — CID 150682357

IUPAC4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid
SMILESCC(C)(CC1COCO1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-13(2,7-11-8-17-9-18-11)10-3-5-12(6-4-10)19(14,15)16/h3-6,11H,7-9H2,1-2H3,(H,14,15,16)
InChIKeyJIDIVZATHZIMBR-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.97
Rot. Bonds4

About 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid

4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid (PubChem CID 150682357) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid
PubChem CID150682357
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid
SMILESCC(C)(CC1COCO1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H18O5S/c1-13(2,7-11-8-17-9-18-11)10-3-5-12(6-4-10)19(14,15)16/h3-6,11H,7-9H2,1-2H3,(H,14,15,16)
InChIKeyJIDIVZATHZIMBR-UHFFFAOYSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.97
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

4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
CID 22346063
4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid
CID 87966678
1-ethenylsulfonyl-4-(2-methylbutan-2-yl)benzene
CID 23466878
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
1-(oxiran-2-yl)-2-phenylpropan-2-ol
CID 11644018
3-(4-tert-butylphenyl)azetidine;4-methylbenzenesulfonic acid
CID 139510179
N-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579
4-methylbenzenesulfonic acid
CID 157221593
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
CID 86755706
4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 25041317
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid (CID 150682357) is 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid is CC(C)(CC1COCO1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid?
The InChIKey is JIDIVZATHZIMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-13(2,7-11-8-17-9-18-11)10-3-5-12(6-4-10)19(14,15)16/h3-6,11H,7-9H2,1-2H3,(H,14,15,16).
What are the key properties of 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid?
4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid has a molecular weight of 286.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-dioxolan-4-yl)-2-methylpropan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 150682357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).