2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate

C9H10N2O7S — CID 87222562

IUPAC2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
SMILESNC(=O)OOCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O7S/c10-9(12)18-17-5-6-19(15,16)8-3-1-7(2-4-8)11(13)14/h1-4H,5-6H2,(H2,10,12)
InChIKeyUSCDQYHZQSCRPC-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.40
Rot. Bonds6

About 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate

2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate (PubChem CID 87222562) has the molecular formula C9H10N2O7S and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
PubChem CID87222562
Molecular FormulaC9H10N2O7S
Molecular Weight290.25 g/mol
Exact Mass290.02
IUPAC Name2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
SMILESNC(=O)OOCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O7S/c10-9(12)18-17-5-6-19(15,16)8-3-1-7(2-4-8)11(13)14/h1-4H,5-6H2,(H2,10,12)
InChIKeyUSCDQYHZQSCRPC-UHFFFAOYSA-N
XLogP0.40
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
(2,5-dioxopyrrolidin-1-yl) 2-(4-nitrophenyl)sulfonylethyl carbonate
CID 14214273
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
4-methyl-3-methylidene-7-(4-nitrophenyl)sulfonylhept-1-en-2-amine
CID 146253578
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
1-(3-azidopropylsulfonyl)-4-nitrobenzene
CID 59154680
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
2-(N-methylsulfonyl-4-nitroanilino)ethyl carbamate
CID 175109700

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate?
The IUPAC name of 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate (CID 87222562) is 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate?
The canonical SMILES for 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate is NC(=O)OOCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate?
The InChIKey is USCDQYHZQSCRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O7S/c10-9(12)18-17-5-6-19(15,16)8-3-1-7(2-4-8)11(13)14/h1-4H,5-6H2,(H2,10,12).
What are the key properties of 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate?
2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate has a molecular weight of 290.25 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate is sourced from PubChem (CID 87222562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).