9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate

C21H15BrO2S — CID 7903234

IUPAC9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Br)cc1)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H15BrO2S/c22-14-9-11-15(12-10-14)25-13-20(23)24-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-12,21H,13H2
InChIKeyJWKGXLJEANZSPU-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.85
Rot. Bonds4

About 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate

9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903234) has the molecular formula C21H15BrO2S and a molecular weight of 411.32 g/mol. Its IUPAC name is 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903234
Molecular FormulaC21H15BrO2S
Molecular Weight411.32 g/mol
Exact Mass410.00
IUPAC Name9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Br)cc1)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H15BrO2S/c22-14-9-11-15(12-10-14)25-13-20(23)24-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-12,21H,13H2
InChIKeyJWKGXLJEANZSPU-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate (CID 7903234) is 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate is O=C(CSc1ccc(Br)cc1)OC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is JWKGXLJEANZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO2S/c22-14-9-11-15(12-10-14)25-13-20(23)24-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-12,21H,13H2.
What are the key properties of 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate?
9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 411.32 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).