2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde

C23H30O5S — CID 88698344

IUPAC2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCCCCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30O5S/c1-27-22-16-12-13-20(19-24)23(22)28-17-10-5-3-2-4-6-11-18-29(25,26)21-14-8-7-9-15-21/h7-9,12-16,19H,2-6,10-11,17-18H2,1H3
InChIKeyBBMNWSZOUKBDOE-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.09
Rot. Bonds14

About 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde

2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde (PubChem CID 88698344) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde
PubChem CID88698344
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCCCCCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30O5S/c1-27-22-16-12-13-20(19-24)23(22)28-17-10-5-3-2-4-6-11-18-29(25,26)21-14-8-7-9-15-21/h7-9,12-16,19H,2-6,10-11,17-18H2,1H3
InChIKeyBBMNWSZOUKBDOE-UHFFFAOYSA-N
XLogP5.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzenesulfonyl)propoxy]-3-methoxybenzamide
CID 47066495
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
3-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzaldehyde
CID 22685612
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butoxy]-3-methoxybenzaldehyde
CID 7380102
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
CID 2951012
3-methoxy-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62699930

Frequently Asked Questions

What is the IUPAC name of 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde?
The IUPAC name of 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde (CID 88698344) is 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde is COc1cccc(C=O)c1OCCCCCCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde?
The InChIKey is BBMNWSZOUKBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5S/c1-27-22-16-12-13-20(19-24)23(22)28-17-10-5-3-2-4-6-11-18-29(25,26)21-14-8-7-9-15-21/h7-9,12-16,19H,2-6,10-11,17-18H2,1H3.
What are the key properties of 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde?
2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde has a molecular weight of 418.56 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 88698344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).