dimethyl sulfate;phenol;piperazine

C12H22N2O5S — CID 158647991

IUPACdimethyl sulfate;phenol;piperazine
SMILESC1CNCCN1.COS(=O)(=O)OC.Oc1ccccc1
InChIInChI=1S/C6H6O.C4H10N2.C2H6O4S/c7-6-4-2-1-3-5-6;1-2-6-4-3-5-1;1-5-7(3,4)6-2/h1-5,7H;5-6H,1-4H2;1-2H3
InChIKeyIBEXPAJZGWLXES-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.10
Rot. Bonds2

About dimethyl sulfate;phenol;piperazine

dimethyl sulfate;phenol;piperazine (PubChem CID 158647991) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is dimethyl sulfate;phenol;piperazine.

Molecular Properties

Compound Namedimethyl sulfate;phenol;piperazine
PubChem CID158647991
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Namedimethyl sulfate;phenol;piperazine
SMILESC1CNCCN1.COS(=O)(=O)OC.Oc1ccccc1
InChIInChI=1S/C6H6O.C4H10N2.C2H6O4S/c7-6-4-2-1-3-5-6;1-2-6-4-3-5-1;1-5-7(3,4)6-2/h1-5,7H;5-6H,1-4H2;1-2H3
InChIKeyIBEXPAJZGWLXES-UHFFFAOYSA-N
XLogP0.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 174688864
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CID 23042599
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CID 155662712
formaldehyde;methoxysilane;phenol
CID 174924888
dimethyl hydrogen phosphite;formaldehyde;phenol
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ethane;phenol
CID 161156308
molecular oxygen;phenol
CID 141080591

Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;phenol;piperazine?
The IUPAC name of dimethyl sulfate;phenol;piperazine (CID 158647991) is dimethyl sulfate;phenol;piperazine.
What is the SMILES notation for dimethyl sulfate;phenol;piperazine?
The canonical SMILES for dimethyl sulfate;phenol;piperazine is C1CNCCN1.COS(=O)(=O)OC.Oc1ccccc1.
What is the InChIKey of dimethyl sulfate;phenol;piperazine?
The InChIKey is IBEXPAJZGWLXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C4H10N2.C2H6O4S/c7-6-4-2-1-3-5-6;1-2-6-4-3-5-1;1-5-7(3,4)6-2/h1-5,7H;5-6H,1-4H2;1-2H3.
What are the key properties of dimethyl sulfate;phenol;piperazine?
dimethyl sulfate;phenol;piperazine has a molecular weight of 306.38 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;phenol;piperazine is sourced from PubChem (CID 158647991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).