phenyl 4-formyl-3-nitrobenzenesulfonate

C13H9NO6S — CID 174286342

IUPACphenyl 4-formyl-3-nitrobenzenesulfonate
SMILESO=Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO6S/c15-9-10-6-7-12(8-13(10)14(16)17)21(18,19)20-11-4-2-1-3-5-11/h1-9H
InChIKeyINTVZZLTOBUCRD-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.17
Rot. Bonds5

About phenyl 4-formyl-3-nitrobenzenesulfonate

phenyl 4-formyl-3-nitrobenzenesulfonate (PubChem CID 174286342) has the molecular formula C13H9NO6S and a molecular weight of 307.28 g/mol. Its IUPAC name is phenyl 4-formyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namephenyl 4-formyl-3-nitrobenzenesulfonate
PubChem CID174286342
Molecular FormulaC13H9NO6S
Molecular Weight307.28 g/mol
Exact Mass307.02
IUPAC Namephenyl 4-formyl-3-nitrobenzenesulfonate
SMILESO=Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO6S/c15-9-10-6-7-12(8-13(10)14(16)17)21(18,19)20-11-4-2-1-3-5-11/h1-9H
InChIKeyINTVZZLTOBUCRD-UHFFFAOYSA-N
XLogP2.17
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-nitronaphthalene-2-carbaldehyde
CID 12069028
(4-formyl-2-iodo-6-nitrophenyl) benzenesulfonate
CID 134990272
sodium 2-nitrobenzaldehyde
CID 23669302
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
ethane;2-nitrobenzaldehyde
CID 91029364
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
1-(4-methylsulfonyl-2-nitrophenyl)-N-phenylmethanimine oxide
CID 87568273
4-[(4-formyl-3-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
CID 89373778
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841

Frequently Asked Questions

What is the IUPAC name of phenyl 4-formyl-3-nitrobenzenesulfonate?
The IUPAC name of phenyl 4-formyl-3-nitrobenzenesulfonate (CID 174286342) is phenyl 4-formyl-3-nitrobenzenesulfonate.
What is the SMILES notation for phenyl 4-formyl-3-nitrobenzenesulfonate?
The canonical SMILES for phenyl 4-formyl-3-nitrobenzenesulfonate is O=Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of phenyl 4-formyl-3-nitrobenzenesulfonate?
The InChIKey is INTVZZLTOBUCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6S/c15-9-10-6-7-12(8-13(10)14(16)17)21(18,19)20-11-4-2-1-3-5-11/h1-9H.
What are the key properties of phenyl 4-formyl-3-nitrobenzenesulfonate?
phenyl 4-formyl-3-nitrobenzenesulfonate has a molecular weight of 307.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-formyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 174286342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).