2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate

C18H17NO8S — CID 67910678

IUPAC2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
SMILESO=C(OCCc1ccc([N+](=O)[O-])cc1)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO8S/c20-17(26-11-10-14-6-8-15(9-7-14)19(22)23)18(21)27-12-13-28(24,25)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyQLQRGNRQQPZMEX-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.70
Rot. Bonds8

About 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate

2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate (PubChem CID 67910678) has the molecular formula C18H17NO8S and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate.

Molecular Properties

Compound Name2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
PubChem CID67910678
Molecular FormulaC18H17NO8S
Molecular Weight407.40 g/mol
Exact Mass407.07
IUPAC Name2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
SMILESO=C(OCCc1ccc([N+](=O)[O-])cc1)C(=O)OCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO8S/c20-17(26-11-10-14-6-8-15(9-7-14)19(22)23)18(21)27-12-13-28(24,25)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyQLQRGNRQQPZMEX-UHFFFAOYSA-N
XLogP1.70
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
CID 87222562
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate
CID 67840534
(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate
CID 55687868
3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
CID 81174608
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate
CID 14214273
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
1-nitro-4-(2-trityloxyethyl)benzene
CID 17201978
2-(4-nitrophenyl)ethoxycarbonyloxy formate
CID 152731694
benzenesulfonic acid;2-(4-nitrophenyl)acetic acid
CID 174453444

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate?
The IUPAC name of 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate (CID 67910678) is 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate.
What is the SMILES notation for 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate?
The canonical SMILES for 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate is O=C(OCCc1ccc([N+](=O)[O-])cc1)C(=O)OCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate?
The InChIKey is QLQRGNRQQPZMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8S/c20-17(26-11-10-14-6-8-15(9-7-14)19(22)23)18(21)27-12-13-28(24,25)16-4-2-1-3-5-16/h1-9H,10-13H2.
What are the key properties of 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate?
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate has a molecular weight of 407.40 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate is sourced from PubChem (CID 67910678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).