ethyl (3-phenylphenyl)methanesulfonate

C15H16O3S — CID 175219599

IUPACethyl (3-phenylphenyl)methanesulfonate
SMILESCCOS(=O)(=O)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C15H16O3S/c1-2-18-19(16,17)12-13-7-6-10-15(11-13)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3
InChIKeyMIJFHYKXVDIJTC-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.22
Rot. Bonds5

About ethyl (3-phenylphenyl)methanesulfonate

ethyl (3-phenylphenyl)methanesulfonate (PubChem CID 175219599) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl (3-phenylphenyl)methanesulfonate.

Molecular Properties

Compound Nameethyl (3-phenylphenyl)methanesulfonate
PubChem CID175219599
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Nameethyl (3-phenylphenyl)methanesulfonate
SMILESCCOS(=O)(=O)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C15H16O3S/c1-2-18-19(16,17)12-13-7-6-10-15(11-13)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3
InChIKeyMIJFHYKXVDIJTC-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (3-phenylphenyl)methanesulfonate?
The IUPAC name of ethyl (3-phenylphenyl)methanesulfonate (CID 175219599) is ethyl (3-phenylphenyl)methanesulfonate.
What is the SMILES notation for ethyl (3-phenylphenyl)methanesulfonate?
The canonical SMILES for ethyl (3-phenylphenyl)methanesulfonate is CCOS(=O)(=O)Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of ethyl (3-phenylphenyl)methanesulfonate?
The InChIKey is MIJFHYKXVDIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-2-18-19(16,17)12-13-7-6-10-15(11-13)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3.
What are the key properties of ethyl (3-phenylphenyl)methanesulfonate?
ethyl (3-phenylphenyl)methanesulfonate has a molecular weight of 276.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-phenylphenyl)methanesulfonate is sourced from PubChem (CID 175219599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).