(4-phenylphenyl)methyl 3-methylsulfonylbenzoate

C21H18O4S — CID 18155710

IUPAC(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H18O4S/c1-26(23,24)20-9-5-8-19(14-20)21(22)25-15-16-10-12-18(13-11-16)17-6-3-2-4-7-17/h2-14H,15H2,1H3
InChIKeyJAYYOSOLINIMMD-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.11
Rot. Bonds5

About (4-phenylphenyl)methyl 3-methylsulfonylbenzoate

(4-phenylphenyl)methyl 3-methylsulfonylbenzoate (PubChem CID 18155710) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
PubChem CID18155710
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H18O4S/c1-26(23,24)20-9-5-8-19(14-20)21(22)25-15-16-10-12-18(13-11-16)17-6-3-2-4-7-17/h2-14H,15H2,1H3
InChIKeyJAYYOSOLINIMMD-UHFFFAOYSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
CID 18082239
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
4-(3-methylsulfonylbenzoyl)oxybutanoic acid
CID 126727208
(4-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753628
methyl 3-methylsulfonylbenzoate
CID 6432252
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
benzyl 3-aminobenzoate;methanol
CID 142867139
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 3-methylsulfonylbenzoate?
The IUPAC name of (4-phenylphenyl)methyl 3-methylsulfonylbenzoate (CID 18155710) is (4-phenylphenyl)methyl 3-methylsulfonylbenzoate.
What is the SMILES notation for (4-phenylphenyl)methyl 3-methylsulfonylbenzoate?
The canonical SMILES for (4-phenylphenyl)methyl 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (4-phenylphenyl)methyl 3-methylsulfonylbenzoate?
The InChIKey is JAYYOSOLINIMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c1-26(23,24)20-9-5-8-19(14-20)21(22)25-15-16-10-12-18(13-11-16)17-6-3-2-4-7-17/h2-14H,15H2,1H3.
What are the key properties of (4-phenylphenyl)methyl 3-methylsulfonylbenzoate?
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate has a molecular weight of 366.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 18155710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).