(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate

C14H12Cl2O4S — CID 2193492

IUPAC(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C14H12Cl2O4S/c1-9-7-11(4-6-13(9)19-2)21(17,18)20-14-5-3-10(15)8-12(14)16/h3-8H,1-2H3
InChIKeyAHADDMWPSIVRIF-UHFFFAOYSA-N
MW347.22 g/mol
LogP4.08
Rot. Bonds4

About (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate

(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate (PubChem CID 2193492) has the molecular formula C14H12Cl2O4S and a molecular weight of 347.22 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
PubChem CID2193492
Molecular FormulaC14H12Cl2O4S
Molecular Weight347.22 g/mol
Exact Mass345.98
IUPAC Name(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C14H12Cl2O4S/c1-9-7-11(4-6-13(9)19-2)21(17,18)20-14-5-3-10(15)8-12(14)16/h3-8H,1-2H3
InChIKeyAHADDMWPSIVRIF-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichlorophenyl) 4-chloro-3-methoxybenzenesulfonate
CID 2192067
N-(5-chloro-2-methoxyphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 7354133
N-(4-chloro-2-methylphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727135
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
CID 2805763
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
3-chloro-N-(5-chloro-2-methoxyphenyl)-4-methoxybenzenesulfonamide
CID 5202468

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
The IUPAC name of (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate (CID 2193492) is (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
The canonical SMILES for (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1C.
What is the InChIKey of (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
The InChIKey is AHADDMWPSIVRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O4S/c1-9-7-11(4-6-13(9)19-2)21(17,18)20-14-5-3-10(15)8-12(14)16/h3-8H,1-2H3.
What are the key properties of (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate has a molecular weight of 347.22 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate is sourced from PubChem (CID 2193492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).