(4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate

C13H8INO6S — CID 134990272

IUPAC(4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate
SMILESO=Cc1cc(I)c(OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8INO6S/c14-11-6-9(8-16)7-12(15(17)18)13(11)21-22(19,20)10-4-2-1-3-5-10/h1-8H
InChIKeyOLXOGWHRCHSLCS-UHFFFAOYSA-N
MW433.18 g/mol
LogP2.78
Rot. Bonds5

About (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate

(4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate (PubChem CID 134990272) has the molecular formula C13H8INO6S and a molecular weight of 433.18 g/mol. Its IUPAC name is (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate.

Molecular Properties

Compound Name(4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate
PubChem CID134990272
Molecular FormulaC13H8INO6S
Molecular Weight433.18 g/mol
Exact Mass432.91
IUPAC Name(4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate
SMILESO=Cc1cc(I)c(OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8INO6S/c14-11-6-9(8-16)7-12(15(17)18)13(11)21-22(19,20)10-4-2-1-3-5-10/h1-8H
InChIKeyOLXOGWHRCHSLCS-UHFFFAOYSA-N
XLogP2.78
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.18
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-formyl-3-nitrobenzenesulfonate
CID 174286342
[2-iodo-6-methoxy-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126224557
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
CID 45113894
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde
CID 4518004
4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
CID 102430144
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126081258
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
[2-iodo-6-methoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219352

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate?
The IUPAC name of (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate (CID 134990272) is (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate.
What is the SMILES notation for (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate?
The canonical SMILES for (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate is O=Cc1cc(I)c(OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate?
The InChIKey is OLXOGWHRCHSLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8INO6S/c14-11-6-9(8-16)7-12(15(17)18)13(11)21-22(19,20)10-4-2-1-3-5-10/h1-8H.
What are the key properties of (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate?
(4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate has a molecular weight of 433.18 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate is sourced from PubChem (CID 134990272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).