benzene;dimethyl sulfate

C8H12O4S — CID 87950048

IUPACbenzene;dimethyl sulfate
SMILESCOS(=O)(=O)OC.c1ccccc1
InChIInChI=1S/C6H6.C2H6O4S/c1-2-4-6-5-3-1;1-5-7(3,4)6-2/h1-6H;1-2H3
InChIKeyZVSDXWAIQXDFQV-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.21
Rot. Bonds2

About benzene;dimethyl sulfate

benzene;dimethyl sulfate (PubChem CID 87950048) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is benzene;dimethyl sulfate.

Molecular Properties

Compound Namebenzene;dimethyl sulfate
PubChem CID87950048
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namebenzene;dimethyl sulfate
SMILESCOS(=O)(=O)OC.c1ccccc1
InChIInChI=1S/C6H6.C2H6O4S/c1-2-4-6-5-3-1;1-5-7(3,4)6-2/h1-6H;1-2H3
InChIKeyZVSDXWAIQXDFQV-UHFFFAOYSA-N
XLogP1.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;dimethyl sulfate?
The IUPAC name of benzene;dimethyl sulfate (CID 87950048) is benzene;dimethyl sulfate.
What is the SMILES notation for benzene;dimethyl sulfate?
The canonical SMILES for benzene;dimethyl sulfate is COS(=O)(=O)OC.c1ccccc1.
What is the InChIKey of benzene;dimethyl sulfate?
The InChIKey is ZVSDXWAIQXDFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H6O4S/c1-2-4-6-5-3-1;1-5-7(3,4)6-2/h1-6H;1-2H3.
What are the key properties of benzene;dimethyl sulfate?
benzene;dimethyl sulfate has a molecular weight of 204.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dimethyl sulfate is sourced from PubChem (CID 87950048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).