(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate

C17H19ClO4S — CID 139016042

IUPAC(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate
SMILESCCOc1ccc(C)cc1S(=O)(=O)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C17H19ClO4S/c1-5-21-15-7-6-11(2)8-16(15)23(19,20)22-14-9-12(3)17(18)13(4)10-14/h6-10H,5H2,1-4H3
InChIKeyXXFVBMOISSKLDB-UHFFFAOYSA-N
MW354.86 g/mol
LogP4.43
Rot. Bonds5

About (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate

(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate (PubChem CID 139016042) has the molecular formula C17H19ClO4S and a molecular weight of 354.86 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate
PubChem CID139016042
Molecular FormulaC17H19ClO4S
Molecular Weight354.86 g/mol
Exact Mass354.07
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate
SMILESCCOc1ccc(C)cc1S(=O)(=O)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C17H19ClO4S/c1-5-21-15-7-6-11(2)8-16(15)23(19,20)22-14-9-12(3)17(18)13(4)10-14/h6-10H,5H2,1-4H3
InChIKeyXXFVBMOISSKLDB-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 54.43
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

(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
CID 2282376
(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate
CID 34119119
2-ethoxy-5-methyl-N-propylbenzenesulfonamide
CID 54449996
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
2-(2-ethoxyethoxy)-5-methylbenzenesulfonamide
CID 43457343
2-ethoxy-5-methyl-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 50876758
2-ethoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]benzene
CID 59637085
1-(2-ethoxy-5-methylphenyl)sulfonyl-4-methylpiperidine
CID 47000966
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 22722441
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate (CID 139016042) is (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate is CCOc1ccc(C)cc1S(=O)(=O)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate?
The InChIKey is XXFVBMOISSKLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO4S/c1-5-21-15-7-6-11(2)8-16(15)23(19,20)22-14-9-12(3)17(18)13(4)10-14/h6-10H,5H2,1-4H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate?
(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate has a molecular weight of 354.86 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate is sourced from PubChem (CID 139016042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).