(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate

C19H17ClO4S — CID 34119119

IUPAC(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc(Cl)c(C)c2)c2ccccc12
InChIInChI=1S/C19H17ClO4S/c1-3-23-18-10-11-19(16-7-5-4-6-15(16)18)25(21,22)24-14-8-9-17(20)13(2)12-14/h4-12H,3H2,1-2H3
InChIKeyBUTDHUKQWFGXOB-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.97
Rot. Bonds5

About (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate

(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate (PubChem CID 34119119) has the molecular formula C19H17ClO4S and a molecular weight of 376.86 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate
PubChem CID34119119
Molecular FormulaC19H17ClO4S
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc(Cl)c(C)c2)c2ccccc12
InChIInChI=1S/C19H17ClO4S/c1-3-23-18-10-11-19(16-7-5-4-6-15(16)18)25(21,22)24-14-8-9-17(20)13(2)12-14/h4-12H,3H2,1-2H3
InChIKeyBUTDHUKQWFGXOB-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate
CID 50876427
(4-chloro-3-methylphenyl) benzenesulfonate
CID 26948597
(4-chloro-3,5-dimethylphenyl) 2-ethoxy-5-methylbenzenesulfonate
CID 139016042
(2,3-dichlorophenyl) 4-propoxynaphthalene-1-sulfonate
CID 7574368
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
4-ethoxy-N-(2-methylphenyl)naphthalene-1-sulfonamide
CID 165435904
4-ethoxy-N-ethylnaphthalene-1-sulfonamide
CID 2235792
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
4-(benzenesulfonylmethoxy)-1-chloro-2-methylbenzene
CID 15591978
N-tert-butyl-4-ethoxynaphthalene-1-sulfonamide
CID 66485755
1-(4-ethoxynaphthalen-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669820
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190730

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate?
The IUPAC name of (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate (CID 34119119) is (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate?
The canonical SMILES for (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate is CCOc1ccc(S(=O)(=O)Oc2ccc(Cl)c(C)c2)c2ccccc12.
What is the InChIKey of (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate?
The InChIKey is BUTDHUKQWFGXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4S/c1-3-23-18-10-11-19(16-7-5-4-6-15(16)18)25(21,22)24-14-8-9-17(20)13(2)12-14/h4-12H,3H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate?
(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate has a molecular weight of 376.86 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate is sourced from PubChem (CID 34119119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).