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

C17H13F2NO4S — CID 126694099

IUPAC(3aS,7S,7aR)-7-(3,6-difluorocarbazol-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]2n2c3ccc(F)cc3c3cc(F)ccc32)O1
InChIInChI=1S/C17H13F2NO4S/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-22-8-16-17(15)24-25(21)23-16/h1-6,15-17H,7-8H2/t15-,16-,17+,25?/m0/s1
InChIKeyXMPNOMFJHDTHTK-SSYKDEPCSA-N
MW365.36 g/mol
LogP3.01
Rot. Bonds1

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

(3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide (PubChem CID 126694099) has the molecular formula C17H13F2NO4S and a molecular weight of 365.36 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-(3,6-difluorocarbazol-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-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide
PubChem CID126694099
Molecular FormulaC17H13F2NO4S
Molecular Weight365.36 g/mol
Exact Mass365.05
IUPAC Name(3aS,7S,7aR)-7-(3,6-difluorocarbazol-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]2n2c3ccc(F)cc3c3cc(F)ccc32)O1
InChIInChI=1S/C17H13F2NO4S/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-22-8-16-17(15)24-25(21)23-16/h1-6,15-17H,7-8H2/t15-,16-,17+,25?/m0/s1
InChIKeyXMPNOMFJHDTHTK-SSYKDEPCSA-N
XLogP3.01
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7S,7aR)-7-(3,6-difluorocarbazol-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-(3,6-difluorocarbazol-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-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide (CID 126694099) is (3aS,7S,7aR)-7-(3,6-difluorocarbazol-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-(3,6-difluorocarbazol-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-(3,6-difluorocarbazol-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]2n2c3ccc(F)cc3c3cc(F)ccc32)O1.
What is the InChIKey of (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide?
The InChIKey is XMPNOMFJHDTHTK-SSYKDEPCSA-N. The full InChI is InChI=1S/C17H13F2NO4S/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-22-8-16-17(15)24-25(21)23-16/h1-6,15-17H,7-8H2/t15-,16-,17+,25?/m0/s1.
What are the key properties of (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide?
(3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide has a molecular weight of 365.36 g/mol, XLogP of 3.01, 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-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide is sourced from PubChem (CID 126694099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).