[4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate

C27H18O5S — CID 2204145

IUPAC[4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate
SMILESO=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)-c1ccccc1C2=O
InChIInChI=1S/C27H18O5S/c28-26-23-9-5-4-8-22(23)25-16-19(12-15-24(25)26)27(29)32-17-18-10-13-21(14-11-18)33(30,31)20-6-2-1-3-7-20/h1-16H,17H2
InChIKeyHDCDGZJGSGBLOC-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.09
Rot. Bonds5

About [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate

[4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate (PubChem CID 2204145) has the molecular formula C27H18O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate
PubChem CID2204145
Molecular FormulaC27H18O5S
Molecular Weight454.50 g/mol
Exact Mass454.09
IUPAC Name[4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate
SMILESO=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)-c1ccccc1C2=O
InChIInChI=1S/C27H18O5S/c28-26-23-9-5-4-8-22(23)25-16-19(12-15-24(25)26)27(29)32-17-18-10-13-21(14-11-18)33(30,31)20-6-2-1-3-7-20/h1-16H,17H2
InChIKeyHDCDGZJGSGBLOC-UHFFFAOYSA-N
XLogP5.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate?
The IUPAC name of [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate (CID 2204145) is [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate?
The canonical SMILES for [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate is O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)-c1ccccc1C2=O.
What is the InChIKey of [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate?
The InChIKey is HDCDGZJGSGBLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O5S/c28-26-23-9-5-4-8-22(23)25-16-19(12-15-24(25)26)27(29)32-17-18-10-13-21(14-11-18)33(30,31)20-6-2-1-3-7-20/h1-16H,17H2.
What are the key properties of [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate?
[4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)phenyl]methyl 9-oxofluorene-3-carboxylate is sourced from PubChem (CID 2204145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).