diphenyl sulfate;phenyl piperidine-1-sulfonate

C23H25NO7S2 — CID 158868625

IUPACdiphenyl sulfate;phenyl piperidine-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1)N1CCCCC1.O=S(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H10O4S.C11H15NO3S/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H;1,3-4,7-8H,2,5-6,9-10H2
InChIKeyJBOGRUQZGRKCDT-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.19
Rot. Bonds7

About diphenyl sulfate;phenyl piperidine-1-sulfonate

diphenyl sulfate;phenyl piperidine-1-sulfonate (PubChem CID 158868625) has the molecular formula C23H25NO7S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is diphenyl sulfate;phenyl piperidine-1-sulfonate.

Molecular Properties

Compound Namediphenyl sulfate;phenyl piperidine-1-sulfonate
PubChem CID158868625
Molecular FormulaC23H25NO7S2
Molecular Weight491.59 g/mol
Exact Mass491.11
IUPAC Namediphenyl sulfate;phenyl piperidine-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1)N1CCCCC1.O=S(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H10O4S.C11H15NO3S/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H;1,3-4,7-8H,2,5-6,9-10H2
InChIKeyJBOGRUQZGRKCDT-UHFFFAOYSA-N
XLogP4.19
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diphenyl sulfate;phenyl piperidine-1-sulfonate?
The IUPAC name of diphenyl sulfate;phenyl piperidine-1-sulfonate (CID 158868625) is diphenyl sulfate;phenyl piperidine-1-sulfonate.
What is the SMILES notation for diphenyl sulfate;phenyl piperidine-1-sulfonate?
The canonical SMILES for diphenyl sulfate;phenyl piperidine-1-sulfonate is O=S(=O)(Oc1ccccc1)N1CCCCC1.O=S(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenyl sulfate;phenyl piperidine-1-sulfonate?
The InChIKey is JBOGRUQZGRKCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S.C11H15NO3S/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H;1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of diphenyl sulfate;phenyl piperidine-1-sulfonate?
diphenyl sulfate;phenyl piperidine-1-sulfonate has a molecular weight of 491.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl sulfate;phenyl piperidine-1-sulfonate is sourced from PubChem (CID 158868625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).