(4-methoxyphenyl) phenylmethanesulfonate

C14H14O4S — CID 15074559

IUPAC(4-methoxyphenyl) phenylmethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H14O4S/c1-17-13-7-9-14(10-8-13)18-19(15,16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyKXTRDSKEGLBEJO-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.60
Rot. Bonds5

About (4-methoxyphenyl) phenylmethanesulfonate

(4-methoxyphenyl) phenylmethanesulfonate (PubChem CID 15074559) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is (4-methoxyphenyl) phenylmethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) phenylmethanesulfonate
PubChem CID15074559
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name(4-methoxyphenyl) phenylmethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H14O4S/c1-17-13-7-9-14(10-8-13)18-19(15,16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyKXTRDSKEGLBEJO-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-methoxyphenyl) phenylmethanesulfonate?
The IUPAC name of (4-methoxyphenyl) phenylmethanesulfonate (CID 15074559) is (4-methoxyphenyl) phenylmethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl) phenylmethanesulfonate?
The canonical SMILES for (4-methoxyphenyl) phenylmethanesulfonate is COc1ccc(OS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl) phenylmethanesulfonate?
The InChIKey is KXTRDSKEGLBEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-17-13-7-9-14(10-8-13)18-19(15,16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of (4-methoxyphenyl) phenylmethanesulfonate?
(4-methoxyphenyl) phenylmethanesulfonate has a molecular weight of 278.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) phenylmethanesulfonate is sourced from PubChem (CID 15074559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).