4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride

C36H36Cl2N2O8S2 — CID 159297368

IUPAC4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride
SMILESO=S(Cl)Cl.O=S1OC2CCCC(N3c4ccccc4Oc4ccccc43)C2O1.OC1CCCC(N2c3ccccc3Oc3ccccc32)C1O
InChIInChI=1S/C18H17NO4S.C18H19NO3.Cl2OS/c20-24-22-17-11-5-8-14(18(17)23-24)19-12-6-1-3-9-15(12)21-16-10-4-2-7-13(16)19;20-15-9-5-8-14(18(15)21)19-12-6-1-3-10-16(12)22-17-11-4-2-7-13(17)19;1-4(2)3/h1-4,6-7,9-10,14,17-18H,5,8,11H2;1-4,6-7,10-11,14-15,18,20-21H,5,8-9H2;
InChIKeyLAWYXPTVQCRAMF-UHFFFAOYSA-N
MW759.73 g/mol
LogP8.09
Rot. Bonds2

About 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride

4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride (PubChem CID 159297368) has the molecular formula C36H36Cl2N2O8S2 and a molecular weight of 759.73 g/mol. Its IUPAC name is 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride.

Molecular Properties

Compound Name4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride
PubChem CID159297368
Molecular FormulaC36H36Cl2N2O8S2
Molecular Weight759.73 g/mol
Exact Mass758.13
IUPAC Name4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride
SMILESO=S(Cl)Cl.O=S1OC2CCCC(N3c4ccccc4Oc4ccccc43)C2O1.OC1CCCC(N2c3ccccc3Oc3ccccc32)C1O
InChIInChI=1S/C18H17NO4S.C18H19NO3.Cl2OS/c20-24-22-17-11-5-8-14(18(17)23-24)19-12-6-1-3-9-15(12)21-16-10-4-2-7-13(16)19;20-15-9-5-8-14(18(15)21)19-12-6-1-3-10-16(12)22-17-11-4-2-7-13(17)19;1-4(2)3/h1-4,6-7,9-10,14,17-18H,5,8,11H2;1-4,6-7,10-11,14-15,18,20-21H,5,8-9H2;
InChIKeyLAWYXPTVQCRAMF-UHFFFAOYSA-N
XLogP8.09
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.73
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride?
The IUPAC name of 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride (CID 159297368) is 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride.
What is the SMILES notation for 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride?
The canonical SMILES for 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride is O=S(Cl)Cl.O=S1OC2CCCC(N3c4ccccc4Oc4ccccc43)C2O1.OC1CCCC(N2c3ccccc3Oc3ccccc32)C1O.
What is the InChIKey of 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride?
The InChIKey is LAWYXPTVQCRAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S.C18H19NO3.Cl2OS/c20-24-22-17-11-5-8-14(18(17)23-24)19-12-6-1-3-9-15(12)21-16-10-4-2-7-13(16)19;20-15-9-5-8-14(18(15)21)19-12-6-1-3-10-16(12)22-17-11-4-2-7-13(17)19;1-4(2)3/h1-4,6-7,9-10,14,17-18H,5,8,11H2;1-4,6-7,10-11,14-15,18,20-21H,5,8-9H2;.
What are the key properties of 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride?
4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride has a molecular weight of 759.73 g/mol, XLogP of 8.09, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxazin-10-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;3-phenoxazin-10-ylcyclohexane-1,2-diol;thionyl dichloride is sourced from PubChem (CID 159297368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).