(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate

C19H23ClO6S — CID 11957990

IUPAC(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate
SMILESC[S+](C)C1COC(C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H23O2S.ClHO4/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQQOPEXWGDDJPPJ-UHFFFAOYSA-M
MW414.91 g/mol
LogP-1.32
Rot. Bonds4

About (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate

(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate (PubChem CID 11957990) has the molecular formula C19H23ClO6S and a molecular weight of 414.91 g/mol. Its IUPAC name is (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate.

Molecular Properties

Compound Name(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate
PubChem CID11957990
Molecular FormulaC19H23ClO6S
Molecular Weight414.91 g/mol
Exact Mass414.09
IUPAC Name(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate
SMILESC[S+](C)C1COC(C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H23O2S.ClHO4/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyQQOPEXWGDDJPPJ-UHFFFAOYSA-M
XLogP-1.32
TPSA110.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate?
The IUPAC name of (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate (CID 11957990) is (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate.
What is the SMILES notation for (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate?
The canonical SMILES for (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate is C[S+](C)C1COC(C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate?
The InChIKey is QQOPEXWGDDJPPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23O2S.ClHO4/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate?
(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate has a molecular weight of 414.91 g/mol, XLogP of -1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate is sourced from PubChem (CID 11957990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).