3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate

C12H16O4S — CID 15312722

IUPAC3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2CO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-8-2-3-11-9-15-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyAEDFLQWSSOCZJJ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.88
Rot. Bonds6

About 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate

3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate (PubChem CID 15312722) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
PubChem CID15312722
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC2CO2)cc1
InChIInChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-8-2-3-11-9-15-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyAEDFLQWSSOCZJJ-UHFFFAOYSA-N
XLogP1.88
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
CID 59014857
CID 59014857
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
CID 57476979
3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate
CID 11005418

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate (CID 15312722) is 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC2CO2)cc1.
What is the InChIKey of 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is AEDFLQWSSOCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-8-2-3-11-9-15-11/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate?
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15312722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).