3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol

C21H16Br2FNO3S — CID 58065861

IUPAC3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol
SMILESO=S(=O)(CC(F)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1cccc(O)c1
InChIInChI=1S/C21H16Br2FNO3S/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)25(20)11-15(24)12-29(27,28)17-3-1-2-16(26)10-17/h1-10,15,26H,11-12H2
InChIKeyXHSJAOMUWBZDGF-UHFFFAOYSA-N
MW541.24 g/mol
LogP5.84
Rot. Bonds5

About 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol

3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol (PubChem CID 58065861) has the molecular formula C21H16Br2FNO3S and a molecular weight of 541.24 g/mol. Its IUPAC name is 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol.

Molecular Properties

Compound Name3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol
PubChem CID58065861
Molecular FormulaC21H16Br2FNO3S
Molecular Weight541.24 g/mol
Exact Mass538.92
IUPAC Name3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol
SMILESO=S(=O)(CC(F)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1cccc(O)c1
InChIInChI=1S/C21H16Br2FNO3S/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)25(20)11-15(24)12-29(27,28)17-3-1-2-16(26)10-17/h1-10,15,26H,11-12H2
InChIKeyXHSJAOMUWBZDGF-UHFFFAOYSA-N
XLogP5.84
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.24
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol?
The IUPAC name of 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol (CID 58065861) is 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol.
What is the SMILES notation for 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol?
The canonical SMILES for 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol is O=S(=O)(CC(F)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1cccc(O)c1.
What is the InChIKey of 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol?
The InChIKey is XHSJAOMUWBZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2FNO3S/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)25(20)11-15(24)12-29(27,28)17-3-1-2-16(26)10-17/h1-10,15,26H,11-12H2.
What are the key properties of 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol?
3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol has a molecular weight of 541.24 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]sulfonylphenol is sourced from PubChem (CID 58065861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).