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

C16H24O6S — CID 134830619

IUPAC2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC[C@@]2(C)COC(C)(C)O2)cc1
InChIInChI=1S/C16H24O6S/c1-13-5-7-14(8-6-13)23(17,18)21-10-9-19-11-16(4)12-20-15(2,3)22-16/h5-8H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyWOCBSUCYUBPGAE-INIZCTEOSA-N
MW344.43 g/mol
LogP2.26
Rot. Bonds7

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

2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 134830619) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate
PubChem CID134830619
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC[C@@]2(C)COC(C)(C)O2)cc1
InChIInChI=1S/C16H24O6S/c1-13-5-7-14(8-6-13)23(17,18)21-10-9-19-11-16(4)12-20-15(2,3)22-16/h5-8H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyWOCBSUCYUBPGAE-INIZCTEOSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Triethylene glycol di-p-tosylate
CID 316652
Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
Ethanol, 2-methoxy-, 1-(4-methylbenzenesulfonate)
CID 86977
2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 71462616
Glycidyl tosylate
CID 160868
Diethylene glycol ditosylate
CID 316659
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
Tetraethylene glycol ditosylate
CID 3706987
2-Ethoxyethyl 4-methylbenzene-1-sulfonate
CID 4125390

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate (CID 134830619) is 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC[C@@]2(C)COC(C)(C)O2)cc1.
What is the InChIKey of 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is WOCBSUCYUBPGAE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24O6S/c1-13-5-7-14(8-6-13)23(17,18)21-10-9-19-11-16(4)12-20-15(2,3)22-16/h5-8H,9-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate?
2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 344.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134830619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).