5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde

C17H20O5S — CID 82368737

IUPAC5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde
SMILESCCCCCCOc1ccc(S(=O)(=O)c2ccc(C=O)o2)cc1
InChIInChI=1S/C17H20O5S/c1-2-3-4-5-12-21-14-6-9-16(10-7-14)23(19,20)17-11-8-15(13-18)22-17/h6-11,13H,2-5,12H2,1H3
InChIKeyNLEBOQLYAJUIOV-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.88
Rot. Bonds9

About 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde

5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde (PubChem CID 82368737) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde
PubChem CID82368737
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde
SMILESCCCCCCOc1ccc(S(=O)(=O)c2ccc(C=O)o2)cc1
InChIInChI=1S/C17H20O5S/c1-2-3-4-5-12-21-14-6-9-16(10-7-14)23(19,20)17-11-8-15(13-18)22-17/h6-11,13H,2-5,12H2,1H3
InChIKeyNLEBOQLYAJUIOV-UHFFFAOYSA-N
XLogP3.88
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.88
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

5-(4-pentoxyphenyl)furan-2-carbaldehyde
CID 169333298
sodium 4-undecoxybenzenesulfonate
CID 139816425
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
4-icosoxybenzaldehyde
CID 23127488
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1,4-dipentoxybenzene
CID 18314717
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
(4-decoxyphenyl) formate
CID 54244817
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde?
The IUPAC name of 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde (CID 82368737) is 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde.
What is the SMILES notation for 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde?
The canonical SMILES for 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde is CCCCCCOc1ccc(S(=O)(=O)c2ccc(C=O)o2)cc1.
What is the InChIKey of 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde?
The InChIKey is NLEBOQLYAJUIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-2-3-4-5-12-21-14-6-9-16(10-7-14)23(19,20)17-11-8-15(13-18)22-17/h6-11,13H,2-5,12H2,1H3.
What are the key properties of 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde?
5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde has a molecular weight of 336.41 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde is sourced from PubChem (CID 82368737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).