2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate

C15H20O9S3 — CID 10026261

IUPAC2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate
SMILESC[C@H]1OC(=O)[C@@](S(C)(=O)=O)(S(=O)(=O)c2ccccc2)[C@@H]1CCOS(C)(=O)=O
InChIInChI=1S/C15H20O9S3/c1-11-13(9-10-23-26(3,19)20)15(14(16)24-11,25(2,17)18)27(21,22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t11-,13-,15+/m1/s1
InChIKeyJCKVXLSBWWLRAN-KYOSRNDESA-N
MW440.52 g/mol
LogP0.13
Rot. Bonds7

About 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate

2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate (PubChem CID 10026261) has the molecular formula C15H20O9S3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate
PubChem CID10026261
Molecular FormulaC15H20O9S3
Molecular Weight440.52 g/mol
Exact Mass440.03
IUPAC Name2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate
SMILESC[C@H]1OC(=O)[C@@](S(C)(=O)=O)(S(=O)(=O)c2ccccc2)[C@@H]1CCOS(C)(=O)=O
InChIInChI=1S/C15H20O9S3/c1-11-13(9-10-23-26(3,19)20)15(14(16)24-11,25(2,17)18)27(21,22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t11-,13-,15+/m1/s1
InChIKeyJCKVXLSBWWLRAN-KYOSRNDESA-N
XLogP0.13
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate with MolForge

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
(5S)-3-(benzenesulfonyl)-5-methyloxolan-2-one
CID 11064511
(3S,4R)-3-(benzenesulfonyl)-4-methyloxolan-2-one
CID 11413773
methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
CID 11727248
4-(Benzenesulfonyl)-5-(2-methylpropyl)oxolan-2-one
CID 13865190
Ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
CID 15323079
3-[(E)-2-(benzenesulfonyl)-3-cyclopropylprop-2-enyl]oxolan-2-one
CID 101966390
3-[2,2-Bis(benzenesulfonyl)ethyl]oxolan-2-one
CID 102289011
methyl (3S)-2-acetyl-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-(phenylsulfonyl) pentanoate
CID 102316434

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate (CID 10026261) is 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate is C[C@H]1OC(=O)[C@@](S(C)(=O)=O)(S(=O)(=O)c2ccccc2)[C@@H]1CCOS(C)(=O)=O.
What is the InChIKey of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
The InChIKey is JCKVXLSBWWLRAN-KYOSRNDESA-N. The full InChI is InChI=1S/C15H20O9S3/c1-11-13(9-10-23-26(3,19)20)15(14(16)24-11,25(2,17)18)27(21,22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/t11-,13-,15+/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate has a molecular weight of 440.52 g/mol, XLogP of 0.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 10026261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).