[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate

C14H18O5S — CID 132850180

IUPAC[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC(C)(C)C(=O)O2)cc1
InChIInChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)13(15)19-11/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyRHVKOWQNNJQFKY-NSHDSACASA-N
MW298.36 g/mol
LogP2.04
Rot. Bonds4

About [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 132850180) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID132850180
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC(C)(C)C(=O)O2)cc1
InChIInChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)13(15)19-11/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyRHVKOWQNNJQFKY-NSHDSACASA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.04
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

2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 118947151
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
CID 164605278
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(3R)-5,6-diamino-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 11302542
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 132850180) is [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC(C)(C)C(=O)O2)cc1.
What is the InChIKey of [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RHVKOWQNNJQFKY-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)13(15)19-11/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 298.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-dimethyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 132850180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).