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

C14H18O7S2 — CID 10384035

IUPAC2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate
SMILESC[C@H]1OC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1CCOS(C)(=O)=O
InChIInChI=1S/C14H18O7S2/c1-10-12(8-9-20-22(2,16)17)13(14(15)21-10)23(18,19)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyZYKPTYLFHOBPEW-RTXFEEFZSA-N
MW362.43 g/mol
LogP0.76
Rot. Bonds6

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

2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate (PubChem CID 10384035) has the molecular formula C14H18O7S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate
PubChem CID10384035
Molecular FormulaC14H18O7S2
Molecular Weight362.43 g/mol
Exact Mass362.05
IUPAC Name2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate
SMILESC[C@H]1OC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1CCOS(C)(=O)=O
InChIInChI=1S/C14H18O7S2/c1-10-12(8-9-20-22(2,16)17)13(14(15)21-10)23(18,19)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyZYKPTYLFHOBPEW-RTXFEEFZSA-N
XLogP0.76
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
(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
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(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
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
(1S,5R)-1-(benzenesulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11791241
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate (CID 10384035) is 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate is C[C@H]1OC(=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1CCOS(C)(=O)=O.
What is the InChIKey of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
The InChIKey is ZYKPTYLFHOBPEW-RTXFEEFZSA-N. The full InChI is InChI=1S/C14H18O7S2/c1-10-12(8-9-20-22(2,16)17)13(14(15)21-10)23(18,19)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12-,13+/m1/s1.
What are the key properties of 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate?
2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate has a molecular weight of 362.43 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 10384035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).