6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

C16H12FNO3S — CID 11565928

IUPAC6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C16H12FNO3S/c1-11-2-5-14(6-3-11)22(20,21)18-9-12(10-19)15-7-4-13(17)8-16(15)18/h2-10H,1H3
InChIKeyFTDFAAGCUGVNPN-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.14
Rot. Bonds3

About 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde

6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (PubChem CID 11565928) has the molecular formula C16H12FNO3S and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
PubChem CID11565928
Molecular FormulaC16H12FNO3S
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC Name6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(C=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C16H12FNO3S/c1-11-2-5-14(6-3-11)22(20,21)18-9-12(10-19)15-7-4-13(17)8-16(15)18/h2-10H,1H3
InChIKeyFTDFAAGCUGVNPN-UHFFFAOYSA-N
XLogP3.14
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The IUPAC name of 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde (CID 11565928) is 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The canonical SMILES for 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(C=O)c3ccc(F)cc32)cc1.
What is the InChIKey of 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
The InChIKey is FTDFAAGCUGVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S/c1-11-2-5-14(6-3-11)22(20,21)18-9-12(10-19)15-7-4-13(17)8-16(15)18/h2-10H,1H3.
What are the key properties of 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde?
6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde has a molecular weight of 317.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde is sourced from PubChem (CID 11565928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).