(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide

C17H14FNO4S — CID 126694259

IUPAC(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide
SMILESO=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1
InChIInChI=1S/C17H14FNO4S/c18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-21-9-16-17(15)23-24(20)22-16/h1-7,15-17H,8-9H2/t15-,16-,17+,24?/m0/s1
InChIKeyDVPUNIPIFWCFAN-BEFRSGOPSA-N
MW347.37 g/mol
LogP2.87
Rot. Bonds1

About (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide

(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide (PubChem CID 126694259) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide.

Molecular Properties

Compound Name(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide
PubChem CID126694259
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide
SMILESO=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1
InChIInChI=1S/C17H14FNO4S/c18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-21-9-16-17(15)23-24(20)22-16/h1-7,15-17H,8-9H2/t15-,16-,17+,24?/m0/s1
InChIKeyDVPUNIPIFWCFAN-BEFRSGOPSA-N
XLogP2.87
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide?
The IUPAC name of (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide (CID 126694259) is (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide.
What is the SMILES notation for (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide?
The canonical SMILES for (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide is O=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1.
What is the InChIKey of (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide?
The InChIKey is DVPUNIPIFWCFAN-BEFRSGOPSA-N. The full InChI is InChI=1S/C17H14FNO4S/c18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-21-9-16-17(15)23-24(20)22-16/h1-7,15-17H,8-9H2/t15-,16-,17+,24?/m0/s1.
What are the key properties of (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide?
(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide has a molecular weight of 347.37 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide is sourced from PubChem (CID 126694259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).