ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate

C17H17NO6S — CID 130409188

IUPACethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17NO6S/c1-2-24-17(19)11-13-4-3-5-14(10-13)12-25(22,23)16-8-6-15(7-9-16)18(20)21/h3-10H,2,11-12H2,1H3
InChIKeyFALNSFJJBVUCOG-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.67
Rot. Bonds7

About ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate

ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate (PubChem CID 130409188) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
PubChem CID130409188
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Nameethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17NO6S/c1-2-24-17(19)11-13-4-3-5-14(10-13)12-25(22,23)16-8-6-15(7-9-16)18(20)21/h3-10H,2,11-12H2,1H3
InChIKeyFALNSFJJBVUCOG-UHFFFAOYSA-N
XLogP2.67
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.67
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'}

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Related Compounds

1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
1-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylmethyl]benzene
CID 162171158
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981
ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
CID 66875351
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate (CID 130409188) is ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate is CCOC(=O)Cc1cccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate?
The InChIKey is FALNSFJJBVUCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-2-24-17(19)11-13-4-3-5-14(10-13)12-25(22,23)16-8-6-15(7-9-16)18(20)21/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate?
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate has a molecular weight of 363.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate is sourced from PubChem (CID 130409188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).