4-Nitrophenyl 2-[(2-Furanylmethyl)Sulfinyl]Acetate

CAS: 123855-55-0 | C13H11NO6S

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CAS Registry Number: 123855-55-0

Molecular Formula: C13H11NO6S

Molecular Mass: 309.30 g/mol

4-Nitrophenyl 2-[(2-Furanylmethyl)Sulfinyl]Acetate

Acetic acid, 2-[(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl ester

Acetic acid, [(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl ester

4-Nitrophenyl 2-[(2-furanylmethyl)sulfinyl]acetate

p-Nitrophenyl 2-(furfurylsulfinyl)acetate

O=C(CS(=O)Cc1ccco1)Oc1ccc([N+](=O)[O-])cc1

InChI=1S/C13H11NO6S/c15-13(9-21(18)8-12-2-1-7-19-12)20-11-5-3-10(4-6-11)14(16)17/h1-7H,8-9H2

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	309.30 g/mol	CAS Common Chemistry
	309.29900000000004 g/mol	RDKit
	309.030708072 g/mol	RDKit
Canonical SMILES	O=C(OC1=CC=C(C=C1)N(=O)=O)CS(=O)CC=2OC=CC2	CAS Common Chemistry
InChI	InChI=1S/C13H11NO6S/c15-13(9-21(18)8-12-2-1-7-19-12)20-11-5-3-10(4-6-11)14(16)17/h1-7H,8-9H2	CAS Common Chemistry
InChI Key	InChIKey=AIVSDRDWRLUYDF-UHFFFAOYSA-N	CAS Common Chemistry
Name	4-Nitrophenyl 2-[(2-furanylmethyl)sulfinyl]acetate	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	99.65 Å²	RDKit
LogP	2.0421	RDKit
Molar Refractivity	74.15280000000003	RDKit