2-(2-benzoyl-5-nitrophenyl)ethanesulfinate

C15H12NO5S- — CID 174949625

IUPAC2-(2-benzoyl-5-nitrophenyl)ethanesulfinate
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1CCS(=O)[O-]
InChIInChI=1S/C15H13NO5S/c17-15(11-4-2-1-3-5-11)14-7-6-13(16(18)19)10-12(14)8-9-22(20)21/h1-7,10H,8-9H2,(H,20,21)/p-1
InChIKeyXUEJXLDSWJNEBY-UHFFFAOYSA-M
MW318.33 g/mol
LogP2.25
Rot. Bonds6

About 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate

2-(2-benzoyl-5-nitrophenyl)ethanesulfinate (PubChem CID 174949625) has the molecular formula C15H12NO5S- and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate.

Molecular Properties

Compound Name2-(2-benzoyl-5-nitrophenyl)ethanesulfinate
PubChem CID174949625
Molecular FormulaC15H12NO5S-
Molecular Weight318.33 g/mol
Exact Mass318.04
IUPAC Name2-(2-benzoyl-5-nitrophenyl)ethanesulfinate
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1CCS(=O)[O-]
InChIInChI=1S/C15H13NO5S/c17-15(11-4-2-1-3-5-11)14-7-6-13(16(18)19)10-12(14)8-9-22(20)21/h1-7,10H,8-9H2,(H,20,21)/p-1
InChIKeyXUEJXLDSWJNEBY-UHFFFAOYSA-M
XLogP2.25
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
CID 174955063
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
(2-cyclohexyl-4-nitrophenyl)-phenylmethanone
CID 151612232
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552
N-(2-benzoyl-4-nitrophenyl)-N-bromoacetamide
CID 154294661
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate?
The IUPAC name of 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate (CID 174949625) is 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate.
What is the SMILES notation for 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate?
The canonical SMILES for 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate is O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1CCS(=O)[O-].
What is the InChIKey of 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate?
The InChIKey is XUEJXLDSWJNEBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO5S/c17-15(11-4-2-1-3-5-11)14-7-6-13(16(18)19)10-12(14)8-9-22(20)21/h1-7,10H,8-9H2,(H,20,21)/p-1.
What are the key properties of 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate?
2-(2-benzoyl-5-nitrophenyl)ethanesulfinate has a molecular weight of 318.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-5-nitrophenyl)ethanesulfinate is sourced from PubChem (CID 174949625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).