methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate

C20H15ClO4S — CID 163722495

IUPACmethyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C20H15ClO4S/c1-25-20(22)15-7-12-19(18(13-15)14-5-3-2-4-6-14)26(23,24)17-10-8-16(21)9-11-17/h2-13H,1H3
InChIKeyKSTQSJZHEROXEA-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.63
Rot. Bonds4

About methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate

methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate (PubChem CID 163722495) has the molecular formula C20H15ClO4S and a molecular weight of 386.86 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate
PubChem CID163722495
Molecular FormulaC20H15ClO4S
Molecular Weight386.86 g/mol
Exact Mass386.04
IUPAC Namemethyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C20H15ClO4S/c1-25-20(22)15-7-12-19(18(13-15)14-5-3-2-4-6-14)26(23,24)17-10-8-16(21)9-11-17/h2-13H,1H3
InChIKeyKSTQSJZHEROXEA-UHFFFAOYSA-N
XLogP4.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 4-amino-3-(benzenesulfonyl)benzoate
CID 11066234
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-(2-phenylphenoxy)sulfonylbenzoate
CID 26526975
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate (CID 163722495) is methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate is COC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)c1.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate?
The InChIKey is KSTQSJZHEROXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO4S/c1-25-20(22)15-7-12-19(18(13-15)14-5-3-2-4-6-14)26(23,24)17-10-8-16(21)9-11-17/h2-13H,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate?
methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate has a molecular weight of 386.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfonyl-3-phenylbenzoate is sourced from PubChem (CID 163722495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).