[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate

C11H14O4S — CID 174440398

IUPAC[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2O[C@@H]2C)cc1
InChIInChI=1S/C11H14O4S/c1-8-3-5-10(6-4-8)16(12,13)14-7-11-9(2)15-11/h3-6,9,11H,7H2,1-2H3/t9-,11?/m1/s1
InChIKeyZEUMGOIEHFMJPK-BFHBGLAWSA-N
MW242.30 g/mol
LogP1.49
Rot. Bonds4

About [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate

[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 174440398) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID174440398
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2O[C@@H]2C)cc1
InChIInChI=1S/C11H14O4S/c1-8-3-5-10(6-4-8)16(12,13)14-7-11-9(2)15-11/h3-6,9,11H,7H2,1-2H3/t9-,11?/m1/s1
InChIKeyZEUMGOIEHFMJPK-BFHBGLAWSA-N
XLogP1.49
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 174440398) is [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2O[C@@H]2C)cc1.
What is the InChIKey of [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZEUMGOIEHFMJPK-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8-3-5-10(6-4-8)16(12,13)14-7-11-9(2)15-11/h3-6,9,11H,7H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174440398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).