10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate

C19H19ClO5S — CID 11165345

IUPAC10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate
SMILESC1=C([S+]2c3ccccc3Oc3ccccc32)CCCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H19OS.ClHO4/c1-2-4-10-15(9-3-1)21-18-13-7-5-11-16(18)20-17-12-6-8-14-19(17)21;2-1(3,4)5/h5-9,11-14H,1-4,10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyNQFNKGXGCBUJFU-UHFFFAOYSA-M
MW394.88 g/mol
LogP0.92
Rot. Bonds1

About 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate

10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate (PubChem CID 11165345) has the molecular formula C19H19ClO5S and a molecular weight of 394.88 g/mol. Its IUPAC name is 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate.

Molecular Properties

Compound Name10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate
PubChem CID11165345
Molecular FormulaC19H19ClO5S
Molecular Weight394.88 g/mol
Exact Mass394.06
IUPAC Name10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate
SMILESC1=C([S+]2c3ccccc3Oc3ccccc32)CCCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H19OS.ClHO4/c1-2-4-10-15(9-3-1)21-18-13-7-5-11-16(18)20-17-12-6-8-14-19(17)21;2-1(3,4)5/h5-9,11-14H,1-4,10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyNQFNKGXGCBUJFU-UHFFFAOYSA-M
XLogP0.92
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate?
The IUPAC name of 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate (CID 11165345) is 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate.
What is the SMILES notation for 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate?
The canonical SMILES for 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate is C1=C([S+]2c3ccccc3Oc3ccccc32)CCCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate?
The InChIKey is NQFNKGXGCBUJFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19OS.ClHO4/c1-2-4-10-15(9-3-1)21-18-13-7-5-11-16(18)20-17-12-6-8-14-19(17)21;2-1(3,4)5/h5-9,11-14H,1-4,10H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate?
10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate has a molecular weight of 394.88 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclohepten-1-yl)phenoxathiin-10-ium perchlorate is sourced from PubChem (CID 11165345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).