2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate

C15H20O5S — CID 118947151

IUPAC2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CC(C)(C)C(=O)O2)cc1
InChIInChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)14(16)20-12/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyFZPNUCMIMICHOV-LBPRGKRZSA-N
MW312.39 g/mol
LogP2.43
Rot. Bonds5

About 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate

2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 118947151) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID118947151
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CC(C)(C)C(=O)O2)cc1
InChIInChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)14(16)20-12/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyFZPNUCMIMICHOV-LBPRGKRZSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 132850180
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
CID 57476979
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
CID 14838443
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
2-[(1R,6R,8R,9S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-yl]ethyl 4-methylbenzenesulfonate
CID 88913777

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate (CID 118947151) is 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@H]2CC(C)(C)C(=O)O2)cc1.
What is the InChIKey of 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is FZPNUCMIMICHOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)14(16)20-12/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 312.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118947151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).