(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate

C16H15ClO4S — CID 7753128

IUPAC(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO4S/c1-22(19,20)11-13-2-6-14(7-3-13)16(18)21-10-12-4-8-15(17)9-5-12/h2-9H,10-11H2,1H3
InChIKeyCGERFFVEMQGRTI-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.24
Rot. Bonds5

About (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate

(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753128) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
PubChem CID7753128
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO4S/c1-22(19,20)11-13-2-6-14(7-3-13)16(18)21-10-12-4-8-15(17)9-5-12/h2-9H,10-11H2,1H3
InChIKeyCGERFFVEMQGRTI-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
N'-(4-chlorobenzoyl)-4-(methylsulfonylmethyl)benzohydrazide
CID 9442397
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7752969
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
(2,5-dichloro-3-phenylimidazol-4-yl)methyl 4-(methylsulfonylmethyl)benzoate
CID 78903965
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate (CID 7753128) is (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is CGERFFVEMQGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-22(19,20)11-13-2-6-14(7-3-13)16(18)21-10-12-4-8-15(17)9-5-12/h2-9H,10-11H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 338.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).