ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate

C11H13NO6S — CID 135331016

IUPACethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1cccc([N+](=O)[O-])c1CC1CO1
InChIInChI=1S/C11H13NO6S/c1-2-18-19(15,16)11-5-3-4-10(12(13)14)9(11)6-8-7-17-8/h3-5,8H,2,6-7H2,1H3
InChIKeyFJULZYJCBRPRDX-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.26
Rot. Bonds6

About ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate

ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate (PubChem CID 135331016) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate
PubChem CID135331016
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Nameethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1cccc([N+](=O)[O-])c1CC1CO1
InChIInChI=1S/C11H13NO6S/c1-2-18-19(15,16)11-5-3-4-10(12(13)14)9(11)6-8-7-17-8/h3-5,8H,2,6-7H2,1H3
InChIKeyFJULZYJCBRPRDX-UHFFFAOYSA-N
XLogP1.26
TPSA99.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate
CID 86601484
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
[(2S)-oxiran-2-yl]methyl 4-chloro-3-nitrobenzenesulfonate
CID 14292094
heptyl 2-nitrobenzenesulfonate
CID 19702404
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate?
The IUPAC name of ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate (CID 135331016) is ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate.
What is the SMILES notation for ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate?
The canonical SMILES for ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate is CCOS(=O)(=O)c1cccc([N+](=O)[O-])c1CC1CO1.
What is the InChIKey of ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate?
The InChIKey is FJULZYJCBRPRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-2-18-19(15,16)11-5-3-4-10(12(13)14)9(11)6-8-7-17-8/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate?
ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate has a molecular weight of 287.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-2-(oxiran-2-ylmethyl)benzenesulfonate is sourced from PubChem (CID 135331016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).