ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate

C17H17NO6S2 — CID 11825409

IUPACethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(SC)(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO6S2/c1-3-24-16(19)17(25-2,13-9-11-14(12-10-13)18(20)21)26(22,23)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyIROAABPNZPXRFS-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.15
Rot. Bonds7

About ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate

ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate (PubChem CID 11825409) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
PubChem CID11825409
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Nameethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(SC)(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO6S2/c1-3-24-16(19)17(25-2,13-9-11-14(12-10-13)18(20)21)26(22,23)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyIROAABPNZPXRFS-UHFFFAOYSA-N
XLogP3.15
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
(4-Nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
CID 9452462
Ethyl 2-[4-[(4-methylsulfanylphenyl)sulfonylamino]phenyl]acetate
CID 1329176
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methylidene-3-(4-nitrophenyl)butanoate
CID 101534098
Methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
CID 2802869
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate
CID 90929181
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-[4-[(3-nitrophenyl)sulfonylamino]phenyl]acetate
CID 85941031
p-Nitrophenylacetyl benzenesulfonate
CID 129720976
Ethyl 3-(4-methylphenylsulfanyl)-2-nitro-3-(4-nitrophenyl)propanoate
CID 129766243
Ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate (CID 11825409) is ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate is CCOC(=O)C(SC)(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate?
The InChIKey is IROAABPNZPXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-3-24-16(19)17(25-2,13-9-11-14(12-10-13)18(20)21)26(22,23)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate?
ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate has a molecular weight of 395.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 11825409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).