4-methanesulfonyl-2-nitrobenzaldehyde

4-methanesulfonyl-2-nitrobenzaldehyde

CAS: 849035-66-1

Formula: C8H7NO5S

SMILES: CS(=O)(=O)C1=CC=C(C=O)C(=C1)[N+]([O-])=O

IUPAC: 4-methanesulfonyl-2-nitrobenzaldehyde

InChI: InChI=1S/C8H7NO5S/c1-15(13,14)7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3

Composition: C (41.92%), H (3.08%), N (6.11%), O (34.90%), S (13.99%)

Molar Mass: 229.21

Atom Count: 22

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	229.004493503
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
InChIKey	HUGPVFHLSSCVSM-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.97
Topological Polar Surface Area	94.35
Polarizability	20.25
Ring Count	1
Rotatable Bond Count	3

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