9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid

C21H16O5S — CID 56696858

IUPAC9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2(C(=O)O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H16O5S/c1-14-10-12-15(13-11-14)27(24,25)26-21(20(22)23)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13H,1H3,(H,22,23)
InChIKeyLSUGWOCZTVATHF-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.71
Rot. Bonds4

About 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid

9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid (PubChem CID 56696858) has the molecular formula C21H16O5S and a molecular weight of 380.42 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid
PubChem CID56696858
Molecular FormulaC21H16O5S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Name9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2(C(=O)O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C21H16O5S/c1-14-10-12-15(13-11-14)27(24,25)26-21(20(22)23)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13H,1H3,(H,22,23)
InChIKeyLSUGWOCZTVATHF-UHFFFAOYSA-N
XLogP3.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid?
The IUPAC name of 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid (CID 56696858) is 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid?
The canonical SMILES for 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid is Cc1ccc(S(=O)(=O)OC2(C(=O)O)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid?
The InChIKey is LSUGWOCZTVATHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5S/c1-14-10-12-15(13-11-14)27(24,25)26-21(20(22)23)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13H,1H3,(H,22,23).
What are the key properties of 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid?
9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyloxyfluorene-9-carboxylic acid is sourced from PubChem (CID 56696858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).