(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate

C21H18O5S — CID 57018899

IUPAC(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
SMILESCS(=O)(=O)c1cc(OC(=O)c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C21H18O5S/c1-27(23,24)20-14-18(26-21(22)17-10-6-3-7-11-17)12-13-19(20)25-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3
InChIKeyDVZURDNCUFYWGA-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.89
Rot. Bonds6

About (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate

(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate (PubChem CID 57018899) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate.

Molecular Properties

Compound Name(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
PubChem CID57018899
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
SMILESCS(=O)(=O)c1cc(OC(=O)c2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C21H18O5S/c1-27(23,24)20-14-18(26-21(22)17-10-6-3-7-11-17)12-13-19(20)25-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3
InChIKeyDVZURDNCUFYWGA-UHFFFAOYSA-N
XLogP3.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363
(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
CID 71361016
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
(4-methoxyphenyl)methyl 4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylbenzoate
CID 142526940
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
sodium 5-methoxy-2-phenylmethoxybenzenesulfonate
CID 112758476
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate?
The IUPAC name of (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate (CID 57018899) is (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate.
What is the SMILES notation for (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate?
The canonical SMILES for (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate is CS(=O)(=O)c1cc(OC(=O)c2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate?
The InChIKey is DVZURDNCUFYWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-27(23,24)20-14-18(26-21(22)17-10-6-3-7-11-17)12-13-19(20)25-15-16-8-4-2-5-9-16/h2-14H,15H2,1H3.
What are the key properties of (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate?
(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate is sourced from PubChem (CID 57018899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).