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

C18H16FNO3S — CID 118368376

IUPAC(3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1O[C@@H]2[C@H](CCC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1
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/t16-,17-,18-,24?/m0/s1
InChIKeyXHEFVGFCXNJKCC-FGQQDVSRSA-N
MW345.39 g/mol
LogP4.02
Rot. Bonds1

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

(3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (PubChem CID 118368376) has the molecular formula C18H16FNO3S and a molecular weight of 345.39 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
PubChem CID118368376
Molecular FormulaC18H16FNO3S
Molecular Weight345.39 g/mol
Exact Mass345.08
IUPAC Name(3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
SMILESO=S1O[C@@H]2[C@H](CCC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1
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/t16-,17-,18-,24?/m0/s1
InChIKeyXHEFVGFCXNJKCC-FGQQDVSRSA-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 (3aS,4S,7aS)-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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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The IUPAC name of (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide (CID 118368376) is (3aS,4S,7aS)-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 (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The canonical SMILES for (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is O=S1O[C@@H]2[C@H](CCC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1.
What is the InChIKey of (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
The InChIKey is XHEFVGFCXNJKCC-FGQQDVSRSA-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/t16-,17-,18-,24?/m0/s1.
What are the key properties of (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide?
(3aS,4S,7aS)-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 (3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide is sourced from PubChem (CID 118368376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).