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

C13H18O5S — CID 172820946

IUPACmethyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C13H18O5S/c1-13(2)17-9-11(18-13)8-10-4-6-12(7-5-10)19(14,15)16-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyUFEXVGPMERPHKH-LLVKDONJSA-N
MW286.35 g/mol
LogP1.72
Rot. Bonds4

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

methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate (PubChem CID 172820946) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
PubChem CID172820946
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namemethyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C13H18O5S/c1-13(2)17-9-11(18-13)8-10-4-6-12(7-5-10)19(14,15)16-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyUFEXVGPMERPHKH-LLVKDONJSA-N
XLogP1.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
(2S)-2-amino-2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetic acid
CID 70475085
methyl 2-[2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]phenyl]acetate
CID 70475171
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-propylbenzenesulfonamide
CID 3836231
ethyl (Z)-4-bromo-3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]phenoxy]but-2-enoate
CID 66899641
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
2-methoxy-2-methyl-4-[[4-[(E)-prop-1-enyl]phenyl]methyl]-1,3-dioxolane
CID 57300163

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate?
The IUPAC name of methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate (CID 172820946) is methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate.
What is the SMILES notation for methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate?
The canonical SMILES for methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate is COS(=O)(=O)c1ccc(C[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate?
The InChIKey is UFEXVGPMERPHKH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18O5S/c1-13(2)17-9-11(18-13)8-10-4-6-12(7-5-10)19(14,15)16-3/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate?
methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzenesulfonate is sourced from PubChem (CID 172820946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).