10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate

C31H28Cl2O10S2 — CID 11399793

IUPAC10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Oc1ccccc1[S+]2[C@@H]1CCCCC[C@H]1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H28O2S2.2ClHO4/c1-2-20-30(34-26-16-8-4-12-22(26)32-23-13-5-9-17-27(23)34)31(21-3-1)35-28-18-10-6-14-24(28)33-25-15-7-11-19-29(25)35;2*2-1(3,4)5/h4-19,30-31H,1-3,20-21H2;2*(H,2,3,4,5)/q+2;;/p-2/t30-,31-;;/m1../s1
InChIKeyLGFXTVARTWBZPX-ZAMYOOMVSA-L
MW695.60 g/mol
LogP-1.14
Rot. Bonds2

About 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate

10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate (PubChem CID 11399793) has the molecular formula C31H28Cl2O10S2 and a molecular weight of 695.60 g/mol. Its IUPAC name is 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate.

Molecular Properties

Compound Name10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate
PubChem CID11399793
Molecular FormulaC31H28Cl2O10S2
Molecular Weight695.60 g/mol
Exact Mass694.05
IUPAC Name10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Oc1ccccc1[S+]2[C@@H]1CCCCC[C@H]1[S+]1c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H28O2S2.2ClHO4/c1-2-20-30(34-26-16-8-4-12-22(26)32-23-13-5-9-17-27(23)34)31(21-3-1)35-28-18-10-6-14-24(28)33-25-15-7-11-19-29(25)35;2*2-1(3,4)5/h4-19,30-31H,1-3,20-21H2;2*(H,2,3,4,5)/q+2;;/p-2/t30-,31-;;/m1../s1
InChIKeyLGFXTVARTWBZPX-ZAMYOOMVSA-L
XLogP-1.14
TPSA202.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.60
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

5-(4-Phenoxyphenyl)thianthren-5-ium
CID 59754814
1-Thianthren-1-yloxythianthrene
CID 167435101
10-(Cyclohepten-1-yl)phenoxathiin-10-ium perchlorate
CID 11165345
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175708
13,27-Dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
CID 139175709
10-(2-Phenoxathiin-10-ium-10-ylcyclohexyl)phenoxathiin-10-ium diperchlorate
CID 176441660
CID 176441663
CID 176441663
2-Phenoxathiin-10-ium-10-ylpentan-3-one perchlorate
CID 176441677
2-Phenoxathiin-10-ium-10-ylcyclohexan-1-one perchlorate
CID 176441697
10-Phenylphenoxathiin-10-ium
CID 18737503
1-Phenylsulfanyl-2-(2-phenylsulfanylphenoxy)benzene
CID 19733989
1-Phenoxy-2-(3-phenylsulfanylphenyl)sulfanylbenzene
CID 19734006

Frequently Asked Questions

What is the IUPAC name of 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate?
The IUPAC name of 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate (CID 11399793) is 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate.
What is the SMILES notation for 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate?
The canonical SMILES for 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Oc1ccccc1[S+]2[C@@H]1CCCCC[C@H]1[S+]1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate?
The InChIKey is LGFXTVARTWBZPX-ZAMYOOMVSA-L. The full InChI is InChI=1S/C31H28O2S2.2ClHO4/c1-2-20-30(34-26-16-8-4-12-22(26)32-23-13-5-9-17-27(23)34)31(21-3-1)35-28-18-10-6-14-24(28)33-25-15-7-11-19-29(25)35;2*2-1(3,4)5/h4-19,30-31H,1-3,20-21H2;2*(H,2,3,4,5)/q+2;;/p-2/t30-,31-;;/m1../s1.
What are the key properties of 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate?
10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate has a molecular weight of 695.60 g/mol, XLogP of -1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1R,2R)-2-phenoxathiin-10-ium-10-ylcycloheptyl]phenoxathiin-10-ium diperchlorate is sourced from PubChem (CID 11399793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).