(2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane

C16H24O6S — CID 11078455

IUPAC(2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane
SMILESCCC[C@H](OCOCCOC)[C@H]1O[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O6S/c1-3-7-14(21-12-20-11-10-19-2)15-16(22-15)23(17,18)13-8-5-4-6-9-13/h4-6,8-9,14-16H,3,7,10-12H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyJZYWPVQGBYUEGV-ARFHVFGLSA-N
MW344.43 g/mol
LogP1.99
Rot. Bonds11

About (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane

(2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane (PubChem CID 11078455) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane.

Molecular Properties

Compound Name(2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane
PubChem CID11078455
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name(2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane
SMILESCCC[C@H](OCOCCOC)[C@H]1O[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O6S/c1-3-7-14(21-12-20-11-10-19-2)15-16(22-15)23(17,18)13-8-5-4-6-9-13/h4-6,8-9,14-16H,3,7,10-12H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyJZYWPVQGBYUEGV-ARFHVFGLSA-N
XLogP1.99
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane?
The IUPAC name of (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane (CID 11078455) is (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane.
What is the SMILES notation for (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane?
The canonical SMILES for (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane is CCC[C@H](OCOCCOC)[C@H]1O[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane?
The InChIKey is JZYWPVQGBYUEGV-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H24O6S/c1-3-7-14(21-12-20-11-10-19-2)15-16(22-15)23(17,18)13-8-5-4-6-9-13/h4-6,8-9,14-16H,3,7,10-12H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane?
(2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane has a molecular weight of 344.43 g/mol, XLogP of 1.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane is sourced from PubChem (CID 11078455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).