bis(4-acetylphenyl) methanedisulfonate

C17H16O8S2 — CID 2805661

IUPACbis(4-acetylphenyl) methanedisulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C17H16O8S2/c1-12(18)14-3-7-16(8-4-14)24-26(20,21)11-27(22,23)25-17-9-5-15(6-10-17)13(2)19/h3-10H,11H2,1-2H3
InChIKeyVXRNREOYAATZGC-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.17
Rot. Bonds8

About bis(4-acetylphenyl) methanedisulfonate

bis(4-acetylphenyl) methanedisulfonate (PubChem CID 2805661) has the molecular formula C17H16O8S2 and a molecular weight of 412.44 g/mol. Its IUPAC name is bis(4-acetylphenyl) methanedisulfonate.

Molecular Properties

Compound Namebis(4-acetylphenyl) methanedisulfonate
PubChem CID2805661
Molecular FormulaC17H16O8S2
Molecular Weight412.44 g/mol
Exact Mass412.03
IUPAC Namebis(4-acetylphenyl) methanedisulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C17H16O8S2/c1-12(18)14-3-7-16(8-4-14)24-26(20,21)11-27(22,23)25-17-9-5-15(6-10-17)13(2)19/h3-10H,11H2,1-2H3
InChIKeyVXRNREOYAATZGC-UHFFFAOYSA-N
XLogP2.17
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-acetylphenyl) methanedisulfonate?
The IUPAC name of bis(4-acetylphenyl) methanedisulfonate (CID 2805661) is bis(4-acetylphenyl) methanedisulfonate.
What is the SMILES notation for bis(4-acetylphenyl) methanedisulfonate?
The canonical SMILES for bis(4-acetylphenyl) methanedisulfonate is CC(=O)c1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of bis(4-acetylphenyl) methanedisulfonate?
The InChIKey is VXRNREOYAATZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8S2/c1-12(18)14-3-7-16(8-4-14)24-26(20,21)11-27(22,23)25-17-9-5-15(6-10-17)13(2)19/h3-10H,11H2,1-2H3.
What are the key properties of bis(4-acetylphenyl) methanedisulfonate?
bis(4-acetylphenyl) methanedisulfonate has a molecular weight of 412.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-acetylphenyl) methanedisulfonate is sourced from PubChem (CID 2805661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).