4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde

C12H15NO6S — CID 65092862

IUPAC4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
SMILESCCS(=O)(=O)CCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-2-20(17,18)7-3-6-19-12-5-4-10(9-14)8-11(12)13(15)16/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyFTHSNLRNAGVWRE-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.61
Rot. Bonds8

About 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde

4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde (PubChem CID 65092862) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
PubChem CID65092862
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
SMILESCCS(=O)(=O)CCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-2-20(17,18)7-3-6-19-12-5-4-10(9-14)8-11(12)13(15)16/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyFTHSNLRNAGVWRE-UHFFFAOYSA-N
XLogP1.61
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-nitro-4-propoxybenzaldehyde
CID 28690176
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
4-[2-(1-methylimidazol-2-yl)ethoxy]-3-nitrobenzaldehyde
CID 114528018
N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
CID 40691331

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde?
The IUPAC name of 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde (CID 65092862) is 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde is CCS(=O)(=O)CCCOc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde?
The InChIKey is FTHSNLRNAGVWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-2-20(17,18)7-3-6-19-12-5-4-10(9-14)8-11(12)13(15)16/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde?
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde has a molecular weight of 301.32 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 65092862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).