2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate

C10H10NO6S- — CID 57247570

IUPAC2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCCS(=O)[O-]
InChIInChI=1S/C10H11NO6S/c12-10(17-5-6-18(15)16)7-8-1-3-9(4-2-8)11(13)14/h1-4H,5-7H2,(H,15,16)/p-1
InChIKeyMBRCGAJQNMSXMZ-UHFFFAOYSA-M
MW272.26 g/mol
LogP0.56
Rot. Bonds6

About 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate

2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate (PubChem CID 57247570) has the molecular formula C10H10NO6S- and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate
PubChem CID57247570
Molecular FormulaC10H10NO6S-
Molecular Weight272.26 g/mol
Exact Mass272.02
IUPAC Name2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)OCCS(=O)[O-]
InChIInChI=1S/C10H11NO6S/c12-10(17-5-6-18(15)16)7-8-1-3-9(4-2-8)11(13)14/h1-4H,5-7H2,(H,15,16)/p-1
InChIKeyMBRCGAJQNMSXMZ-UHFFFAOYSA-M
XLogP0.56
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.56
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate
CID 175076567
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 23820536
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)
CID 139087845

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate?
The IUPAC name of 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate (CID 57247570) is 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate.
What is the SMILES notation for 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate?
The canonical SMILES for 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate is O=C(Cc1ccc([N+](=O)[O-])cc1)OCCS(=O)[O-].
What is the InChIKey of 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate?
The InChIKey is MBRCGAJQNMSXMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO6S/c12-10(17-5-6-18(15)16)7-8-1-3-9(4-2-8)11(13)14/h1-4H,5-7H2,(H,15,16)/p-1.
What are the key properties of 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate?
2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate has a molecular weight of 272.26 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate is sourced from PubChem (CID 57247570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).