(4-phenylphenyl)methyl 4-methylbenzenesulfonate

C20H18O3S — CID 102437017

IUPAC(4-phenylphenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H18O3S/c1-16-7-13-20(14-8-16)24(21,22)23-15-17-9-11-19(12-10-17)18-5-3-2-4-6-18/h2-14H,15H2,1H3
InChIKeyJJQPHJPXVDGWEA-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.57
Rot. Bonds5

About (4-phenylphenyl)methyl 4-methylbenzenesulfonate

(4-phenylphenyl)methyl 4-methylbenzenesulfonate (PubChem CID 102437017) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 4-methylbenzenesulfonate
PubChem CID102437017
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name(4-phenylphenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H18O3S/c1-16-7-13-20(14-8-16)24(21,22)23-15-17-9-11-19(12-10-17)18-5-3-2-4-6-18/h2-14H,15H2,1H3
InChIKeyJJQPHJPXVDGWEA-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.57
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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Related Compounds

[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186
CID 158339073
CID 158339073
(4-phenylphenyl)methyl sulfamate
CID 11196316
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-phenylphenyl)methyl 4-methylbenzenesulfonate (CID 102437017) is (4-phenylphenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-phenylphenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-phenylphenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is JJQPHJPXVDGWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c1-16-7-13-20(14-8-16)24(21,22)23-15-17-9-11-19(12-10-17)18-5-3-2-4-6-18/h2-14H,15H2,1H3.
What are the key properties of (4-phenylphenyl)methyl 4-methylbenzenesulfonate?
(4-phenylphenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 338.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102437017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).