(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C22H18ClFO5S — CID 2535245

IUPAC(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C22H18ClFO5S/c1-14-10-11-15(2)21(12-14)30(26,27)29-20-9-4-3-6-16(20)22(25)28-13-17-18(23)7-5-8-19(17)24/h3-12H,13H2,1-2H3
InChIKeySGKQJPAJGPSRGZ-UHFFFAOYSA-N
MW448.90 g/mol
LogP5.22
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 2535245) has the molecular formula C22H18ClFO5S and a molecular weight of 448.90 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID2535245
Molecular FormulaC22H18ClFO5S
Molecular Weight448.90 g/mol
Exact Mass448.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C22H18ClFO5S/c1-14-10-11-15(2)21(12-14)30(26,27)29-20-9-4-3-6-16(20)22(25)28-13-17-18(23)7-5-8-19(17)24/h3-12H,13H2,1-2H3
InChIKeySGKQJPAJGPSRGZ-UHFFFAOYSA-N
XLogP5.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 32971847
[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2640045
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535122

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 2535245) is (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCc2c(F)cccc2Cl)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is SGKQJPAJGPSRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO5S/c1-14-10-11-15(2)21(12-14)30(26,27)29-20-9-4-3-6-16(20)22(25)28-13-17-18(23)7-5-8-19(17)24/h3-12H,13H2,1-2H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 448.90 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2535245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).