(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride

C34H32Cl2N2O8S2 — CID 160995031

IUPAC(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride
SMILESO=S(Cl)Cl.O=S1OC2C(n3c4ccccc4c4ccccc43)COC[C@@H]2O1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O
InChIInChI=1S/C17H15NO4S.C17H17NO3.Cl2OS/c19-23-21-16-10-20-9-15(17(16)22-23)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-4(2)3/h1-8,15-17H,9-10H2;1-8,15-17,19-20H,9-10H2;/t15?,16-,17?,23?;15?,16-,17+;/m00./s1
InChIKeyTVCZQXPIXYXLQH-OCLPCTMTSA-N
MW731.68 g/mol
LogP5.86
Rot. Bonds2

About (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride

(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride (PubChem CID 160995031) has the molecular formula C34H32Cl2N2O8S2 and a molecular weight of 731.68 g/mol. Its IUPAC name is (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride.

Molecular Properties

Compound Name(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride
PubChem CID160995031
Molecular FormulaC34H32Cl2N2O8S2
Molecular Weight731.68 g/mol
Exact Mass730.10
IUPAC Name(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride
SMILESO=S(Cl)Cl.O=S1OC2C(n3c4ccccc4c4ccccc43)COC[C@@H]2O1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O
InChIInChI=1S/C17H15NO4S.C17H17NO3.Cl2OS/c19-23-21-16-10-20-9-15(17(16)22-23)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-4(2)3/h1-8,15-17H,9-10H2;1-8,15-17,19-20H,9-10H2;/t15?,16-,17?,23?;15?,16-,17+;/m00./s1
InChIKeyTVCZQXPIXYXLQH-OCLPCTMTSA-N
XLogP5.86
TPSA121.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.68
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride with MolForge

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Related Compounds

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(2R)-1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
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CID 70688511
(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol
CID 126530812
(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
CID 126565094
(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
(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
1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol
CID 151253146
1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
CID 152334780
1-(4-Benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride?
The IUPAC name of (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride (CID 160995031) is (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride.
What is the SMILES notation for (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride?
The canonical SMILES for (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride is O=S(Cl)Cl.O=S1OC2C(n3c4ccccc4c4ccccc43)COC[C@@H]2O1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O.
What is the InChIKey of (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride?
The InChIKey is TVCZQXPIXYXLQH-OCLPCTMTSA-N. The full InChI is InChI=1S/C17H15NO4S.C17H17NO3.Cl2OS/c19-23-21-16-10-20-9-15(17(16)22-23)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-4(2)3/h1-8,15-17H,9-10H2;1-8,15-17,19-20H,9-10H2;/t15?,16-,17?,23?;15?,16-,17+;/m00./s1.
What are the key properties of (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride?
(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride has a molecular weight of 731.68 g/mol, XLogP of 5.86, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride is sourced from PubChem (CID 160995031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).