(2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate

C14H12Cl2O4S — CID 2191919

IUPAC(2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C14H12Cl2O4S/c1-9-8-10(6-7-13(9)19-2)21(17,18)20-14-11(15)4-3-5-12(14)16/h3-8H,1-2H3
InChIKeyIOTJOPAHWOQELV-UHFFFAOYSA-N
MW347.22 g/mol
LogP4.08
Rot. Bonds4

About (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate

(2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate (PubChem CID 2191919) has the molecular formula C14H12Cl2O4S and a molecular weight of 347.22 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
PubChem CID2191919
Molecular FormulaC14H12Cl2O4S
Molecular Weight347.22 g/mol
Exact Mass345.98
IUPAC Name(2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C14H12Cl2O4S/c1-9-8-10(6-7-13(9)19-2)21(17,18)20-14-11(15)4-3-5-12(14)16/h3-8H,1-2H3
InChIKeyIOTJOPAHWOQELV-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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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
The IUPAC name of (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate (CID 2191919) is (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate.
What is the SMILES notation for (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
The canonical SMILES for (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate is COc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1C.
What is the InChIKey of (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
The InChIKey is IOTJOPAHWOQELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O4S/c1-9-8-10(6-7-13(9)19-2)21(17,18)20-14-11(15)4-3-5-12(14)16/h3-8H,1-2H3.
What are the key properties of (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate?
(2,6-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 (2,6-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate is sourced from PubChem (CID 2191919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).