benzene;ethane;methanesulfonic acid;methyl acetate

C42H64O13S — CID 161432944

IUPACbenzene;ethane;methanesulfonic acid;methyl acetate
SMILESCC.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.CS(=O)(=O)O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C6H6.5C3H6O2.C2H6.CH4O3S/c4*1-2-4-6-5-3-1;5*1-3(4)5-2;1-2;1-5(2,3)4/h4*1-6H;5*1-2H3;1-2H3;1H3,(H,2,3,4)
InChIKeyRPRXUDQFFXXUNT-UHFFFAOYSA-N
MW809.03 g/mol
LogP8.17
Rot. Bonds

About benzene;ethane;methanesulfonic acid;methyl acetate

benzene;ethane;methanesulfonic acid;methyl acetate (PubChem CID 161432944) has the molecular formula C42H64O13S and a molecular weight of 809.03 g/mol. Its IUPAC name is benzene;ethane;methanesulfonic acid;methyl acetate.

Molecular Properties

Compound Namebenzene;ethane;methanesulfonic acid;methyl acetate
PubChem CID161432944
Molecular FormulaC42H64O13S
Molecular Weight809.03 g/mol
Exact Mass808.41
IUPAC Namebenzene;ethane;methanesulfonic acid;methyl acetate
SMILESCC.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.CS(=O)(=O)O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C6H6.5C3H6O2.C2H6.CH4O3S/c4*1-2-4-6-5-3-1;5*1-3(4)5-2;1-2;1-5(2,3)4/h4*1-6H;5*1-2H3;1-2H3;1H3,(H,2,3,4)
InChIKeyRPRXUDQFFXXUNT-UHFFFAOYSA-N
XLogP8.17
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.03
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methanesulfonic acid;methyl acetate?
The IUPAC name of benzene;ethane;methanesulfonic acid;methyl acetate (CID 161432944) is benzene;ethane;methanesulfonic acid;methyl acetate.
What is the SMILES notation for benzene;ethane;methanesulfonic acid;methyl acetate?
The canonical SMILES for benzene;ethane;methanesulfonic acid;methyl acetate is CC.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.CS(=O)(=O)O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;methanesulfonic acid;methyl acetate?
The InChIKey is RPRXUDQFFXXUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H6.5C3H6O2.C2H6.CH4O3S/c4*1-2-4-6-5-3-1;5*1-3(4)5-2;1-2;1-5(2,3)4/h4*1-6H;5*1-2H3;1-2H3;1H3,(H,2,3,4).
What are the key properties of benzene;ethane;methanesulfonic acid;methyl acetate?
benzene;ethane;methanesulfonic acid;methyl acetate has a molecular weight of 809.03 g/mol, XLogP of 8.17, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methanesulfonic acid;methyl acetate is sourced from PubChem (CID 161432944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).