9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde

C25H15FN2O6S — CID 139086605

IUPAC9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2[N+](=O)[O-])cc2c(c1O)c1ccccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H15FN2O6S/c26-15-10-11-17(22(12-15)28(31)32)19-13-23-24(25(30)20(19)14-29)18-8-4-5-9-21(18)27(23)35(33,34)16-6-2-1-3-7-16/h1-14,30H
InChIKeyHVDXBQIKVQONAA-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.26
Rot. Bonds5

About 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde

9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde (PubChem CID 139086605) has the molecular formula C25H15FN2O6S and a molecular weight of 490.47 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde
PubChem CID139086605
Molecular FormulaC25H15FN2O6S
Molecular Weight490.47 g/mol
Exact Mass490.06
IUPAC Name9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2[N+](=O)[O-])cc2c(c1O)c1ccccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H15FN2O6S/c26-15-10-11-17(22(12-15)28(31)32)19-13-23-24(25(30)20(19)14-29)18-8-4-5-9-21(18)27(23)35(33,34)16-6-2-1-3-7-16/h1-14,30H
InChIKeyHVDXBQIKVQONAA-UHFFFAOYSA-N
XLogP5.26
TPSA119.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

9-(benzenesulfonyl)carbazole-4-carbaldehyde
CID 14594814
1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
CID 11504146
[9-(benzenesulfonyl)carbazol-4-yl] acetate
CID 11257063
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
[1-(benzenesulfonyl)-2-methylindol-3-yl]-[4-(4,5-dimethoxy-2-nitrophenyl)-1H-pyrrol-3-yl]methanone
CID 25223014
3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 104508678
9-(benzenesulfonyl)-N,N,2-trimethylcarbazol-4-amine
CID 70676091
5-fluoro-2-(2-nitronaphthalen-1-yl)benzaldehyde
CID 102106645
(4-fluoro-2-nitrophenyl)imino-methyl-oxo-phenyl-λ6-sulfane
CID 11335376
1-(benzenesulfonyl)-5-fluoroindole-3-carbaldehyde
CID 151908022
1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde
CID 10500301
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde?
The IUPAC name of 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde (CID 139086605) is 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde.
What is the SMILES notation for 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde?
The canonical SMILES for 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde is O=Cc1c(-c2ccc(F)cc2[N+](=O)[O-])cc2c(c1O)c1ccccc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde?
The InChIKey is HVDXBQIKVQONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN2O6S/c26-15-10-11-17(22(12-15)28(31)32)19-13-23-24(25(30)20(19)14-29)18-8-4-5-9-21(18)27(23)35(33,34)16-6-2-1-3-7-16/h1-14,30H.
What are the key properties of 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde?
9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde has a molecular weight of 490.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-4-hydroxycarbazole-3-carbaldehyde is sourced from PubChem (CID 139086605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).