phenyl 3-methylsulfonylbenzoate

C14H12O4S — CID 2668356

IUPACphenyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C14H12O4S/c1-19(16,17)13-9-5-6-11(10-13)14(15)18-12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyMXTJZZHNPNQOLR-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.31
Rot. Bonds3

About phenyl 3-methylsulfonylbenzoate

phenyl 3-methylsulfonylbenzoate (PubChem CID 2668356) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is phenyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Namephenyl 3-methylsulfonylbenzoate
PubChem CID2668356
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Namephenyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C14H12O4S/c1-19(16,17)13-9-5-6-11(10-13)14(15)18-12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyMXTJZZHNPNQOLR-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-methylsulfonylbenzoate?
The IUPAC name of phenyl 3-methylsulfonylbenzoate (CID 2668356) is phenyl 3-methylsulfonylbenzoate.
What is the SMILES notation for phenyl 3-methylsulfonylbenzoate?
The canonical SMILES for phenyl 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-methylsulfonylbenzoate?
The InChIKey is MXTJZZHNPNQOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-19(16,17)13-9-5-6-11(10-13)14(15)18-12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of phenyl 3-methylsulfonylbenzoate?
phenyl 3-methylsulfonylbenzoate has a molecular weight of 276.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 2668356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).