2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate

C15H22O5S — CID 13343712

IUPAC2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(C)COC(C)(C)O2)cc1
InChIInChI=1S/C15H22O5S/c1-12-5-7-13(8-6-12)21(16,17)19-10-9-15(4)11-18-14(2,3)20-15/h5-8H,9-11H2,1-4H3/t15-/m0/s1
InChIKeyUVYAXFCKESNMBG-HNNXBMFYSA-N
MW314.40 g/mol
LogP2.63
Rot. Bonds5

About 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate

2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 13343712) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID13343712
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(C)COC(C)(C)O2)cc1
InChIInChI=1S/C15H22O5S/c1-12-5-7-13(8-6-12)21(16,17)19-10-9-15(4)11-18-14(2,3)20-15/h5-8H,9-11H2,1-4H3/t15-/m0/s1
InChIKeyUVYAXFCKESNMBG-HNNXBMFYSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
CID 14822828
2-(8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]dec-6-en-10-yl)ethyl 4-methylbenzenesulfonate
CID 11132736
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate (CID 13343712) is 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@]2(C)COC(C)(C)O2)cc1.
What is the InChIKey of 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is UVYAXFCKESNMBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-12-5-7-13(8-6-12)21(16,17)19-10-9-15(4)11-18-14(2,3)20-15/h5-8H,9-11H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13343712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).