2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate

C10H8NO4S- — CID 69304261

IUPAC2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
SMILESN#Cc1ccc(COC(=O)CS(=O)[O-])cc1
InChIInChI=1S/C10H9NO4S/c11-5-8-1-3-9(4-2-8)6-15-10(12)7-16(13)14/h1-4H,6-7H2,(H,13,14)/p-1
InChIKeyRLJYIGQVNFNHPP-UHFFFAOYSA-M
MW238.24 g/mol
LogP0.48
Rot. Bonds4

About 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate

2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate (PubChem CID 69304261) has the molecular formula C10H8NO4S- and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
PubChem CID69304261
Molecular FormulaC10H8NO4S-
Molecular Weight238.24 g/mol
Exact Mass238.02
IUPAC Name2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
SMILESN#Cc1ccc(COC(=O)CS(=O)[O-])cc1
InChIInChI=1S/C10H9NO4S/c11-5-8-1-3-9(4-2-8)6-15-10(12)7-16(13)14/h1-4H,6-7H2,(H,13,14)/p-1
InChIKeyRLJYIGQVNFNHPP-UHFFFAOYSA-M
XLogP0.48
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl)methyl 2-cyclopentylacetate
CID 2405362
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7834028
[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-cyanophenyl)methyl formate
CID 18398424
(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11916149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate?
The IUPAC name of 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate (CID 69304261) is 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate.
What is the SMILES notation for 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate?
The canonical SMILES for 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate is N#Cc1ccc(COC(=O)CS(=O)[O-])cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate?
The InChIKey is RLJYIGQVNFNHPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO4S/c11-5-8-1-3-9(4-2-8)6-15-10(12)7-16(13)14/h1-4H,6-7H2,(H,13,14)/p-1.
What are the key properties of 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate?
2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate has a molecular weight of 238.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate is sourced from PubChem (CID 69304261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).