2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde

C14H11NO5S — CID 87211863

IUPAC2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde
SMILESO=Cc1ccccc1CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO5S/c16-9-11-5-1-2-6-12(11)10-21(19,20)14-8-4-3-7-13(14)15(17)18/h1-9H,10H2
InChIKeyRBHWPMZCINFMML-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.38
Rot. Bonds5

About 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde

2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde (PubChem CID 87211863) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde.

Molecular Properties

Compound Name2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde
PubChem CID87211863
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde
SMILESO=Cc1ccccc1CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO5S/c16-9-11-5-1-2-6-12(11)10-21(19,20)14-8-4-3-7-13(14)15(17)18/h1-9H,10H2
InChIKeyRBHWPMZCINFMML-UHFFFAOYSA-N
XLogP2.38
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-(2-formylphenyl)-2-nitrobenzenesulfonamide
CID 86621161
sodium 2-nitrobenzaldehyde
CID 23669302
3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640780
ethane;2-nitrobenzaldehyde
CID 91029364
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430
3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 81184842
ethanol;2-nitrobenzaldehyde
CID 175129011
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
N-[(2-nitrophenyl)methylidene]benzenesulfonamide
CID 27877970

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde?
The IUPAC name of 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde (CID 87211863) is 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde.
What is the SMILES notation for 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde?
The canonical SMILES for 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde is O=Cc1ccccc1CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde?
The InChIKey is RBHWPMZCINFMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-9-11-5-1-2-6-12(11)10-21(19,20)14-8-4-3-7-13(14)15(17)18/h1-9H,10H2.
What are the key properties of 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde?
2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde has a molecular weight of 305.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)sulfonylmethyl]benzaldehyde is sourced from PubChem (CID 87211863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).