(4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate

C15H15ClO3S — CID 3047356

IUPAC(4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate
SMILESCc1cc(OS(=O)(=O)Cc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C15H15ClO3S/c1-11-8-14(9-12(2)15(11)16)19-20(17,18)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyKREQVZKYTLUCFC-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.87
Rot. Bonds4

About (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate

(4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate (PubChem CID 3047356) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate
PubChem CID3047356
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name(4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate
SMILESCc1cc(OS(=O)(=O)Cc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C15H15ClO3S/c1-11-8-14(9-12(2)15(11)16)19-20(17,18)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyKREQVZKYTLUCFC-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.87
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 (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate (CID 3047356) is (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate is Cc1cc(OS(=O)(=O)Cc2ccccc2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate?
The InChIKey is KREQVZKYTLUCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c1-11-8-14(9-12(2)15(11)16)19-20(17,18)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate?
(4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate has a molecular weight of 310.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) phenylmethanesulfonate is sourced from PubChem (CID 3047356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).