(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate

C15H13ClO4S — CID 26096675

IUPAC(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C15H13ClO4S/c1-21(18,19)10-11-6-8-12(9-7-11)15(17)20-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3
InChIKeyAQOGWPHMAGKEHQ-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.10
Rot. Bonds4

About (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate

(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate (PubChem CID 26096675) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
PubChem CID26096675
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)Oc2ccccc2Cl)cc1
InChIInChI=1S/C15H13ClO4S/c1-21(18,19)10-11-6-8-12(9-7-11)15(17)20-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3
InChIKeyAQOGWPHMAGKEHQ-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 4-ethylbenzoate
CID 583746
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
(2-chlorophenyl) 4-bromobenzoate
CID 530842
[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753167
(2-chlorophenyl) 4-(2-phenylpropan-2-yl)benzoate
CID 22994708
(2,3-dichlorophenyl) 4-ethylbenzoate
CID 91714670
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
(2,5-dichloro-3-phenylimidazol-4-yl)methyl 4-(methylsulfonylmethyl)benzoate
CID 78903965
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate (CID 26096675) is (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)Oc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate?
The InChIKey is AQOGWPHMAGKEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4S/c1-21(18,19)10-11-6-8-12(9-7-11)15(17)20-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3.
What are the key properties of (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate?
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate has a molecular weight of 324.79 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 26096675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).