oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate

C19H21NO10S2 — CID 157383449

IUPACoxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CO2)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)OCC2CO2)c1
InChIInChI=1S/C10H12O4S.C9H9NO6S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9;11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h2-5,9H,6-7H2,1H3;1-4,8H,5-6H2
InChIKeyBLDPXKNDVSEIDZ-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.80
Rot. Bonds9

About oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate

oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate (PubChem CID 157383449) has the molecular formula C19H21NO10S2 and a molecular weight of 487.51 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
PubChem CID157383449
Molecular FormulaC19H21NO10S2
Molecular Weight487.51 g/mol
Exact Mass487.06
IUPAC Nameoxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CO2)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)OCC2CO2)c1
InChIInChI=1S/C10H12O4S.C9H9NO6S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9;11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h2-5,9H,6-7H2,1H3;1-4,8H,5-6H2
InChIKeyBLDPXKNDVSEIDZ-UHFFFAOYSA-N
XLogP1.80
TPSA154.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate?
The IUPAC name of oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate (CID 157383449) is oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate.
What is the SMILES notation for oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate?
The canonical SMILES for oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CO2)cc1.O=[N+]([O-])c1cccc(S(=O)(=O)OCC2CO2)c1.
What is the InChIKey of oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate?
The InChIKey is BLDPXKNDVSEIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S.C9H9NO6S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9;11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h2-5,9H,6-7H2,1H3;1-4,8H,5-6H2.
What are the key properties of oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate?
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate has a molecular weight of 487.51 g/mol, XLogP of 1.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 157383449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).