4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide

C18H16FNO3S — CID 123226149

IUPAC4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1OC2CCCC(n3c4ccccc4c4cc(F)ccc43)C2O1
InChIInChI=1S/C18H16FNO3S/c19-11-8-9-15-13(10-11)12-4-1-2-5-14(12)20(15)16-6-3-7-17-18(16)23-24(21)22-17/h1-2,4-5,8-10,16-18H,3,6-7H2
InChIKeyXHEFVGFCXNJKCC-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.02
Rot. Bonds1

About 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide

4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (PubChem CID 123226149) has the molecular formula C18H16FNO3S and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.

Molecular Properties

Compound Name4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
PubChem CID123226149
Molecular FormulaC18H16FNO3S
Molecular Weight345.39 g/mol
Exact Mass345.08
IUPAC Name4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1OC2CCCC(n3c4ccccc4c4cc(F)ccc43)C2O1
InChIInChI=1S/C18H16FNO3S/c19-11-8-9-15-13(10-11)12-4-1-2-5-14(12)20(15)16-6-3-7-17-18(16)23-24(21)22-17/h1-2,4-5,8-10,16-18H,3,6-7H2
InChIKeyXHEFVGFCXNJKCC-UHFFFAOYSA-N
XLogP4.02
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide with MolForge

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Related Compounds

1-Carbazol-9-yl-3-(2,2,3,3,4,4,5,5-octafluoro-pentyloxy)-propan-2-ol
CID 3129563
US10383880, Example 139
CID 89897684
US10383880, Example 140A
CID 89897860
1-(3,6-Difluorocarbazol-9-yl)-3-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)propan-2-ol
CID 89900936
1-(5-Cyclohexyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-(3,6-difluorocarbazol-9-yl)propan-2-ol
CID 89900941
1,4-Di(carbazol-9-yl)butane-2,3-diol
CID 70688511
US10383880, Example 198
CID 89897561
US10383880, Example 220
CID 89897739
US10383880, Example 217
CID 89897851
US10383880, Example 222
CID 89898014
US10383880, Example 52
CID 146676272
(1R,2S)-2-carbazol-9-yl-1-(4-fluorophenyl)but-3-en-1-ol
CID 164671372

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The IUPAC name of 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (CID 123226149) is 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.
What is the SMILES notation for 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The canonical SMILES for 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is O=S1OC2CCCC(n3c4ccccc4c4cc(F)ccc43)C2O1.
What is the InChIKey of 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The InChIKey is XHEFVGFCXNJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c19-11-8-9-15-13(10-11)12-4-1-2-5-14(12)20(15)16-6-3-7-17-18(16)23-24(21)22-17/h1-2,4-5,8-10,16-18H,3,6-7H2.
What are the key properties of 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide has a molecular weight of 345.39 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is sourced from PubChem (CID 123226149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).