naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate

C20H20O4S — CID 139016113

IUPACnaphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate
SMILESCCOc1cc(C)c(S(=O)(=O)Oc2cccc3ccccc23)cc1C
InChIInChI=1S/C20H20O4S/c1-4-23-19-12-15(3)20(13-14(19)2)25(21,22)24-18-11-7-9-16-8-5-6-10-17(16)18/h5-13H,4H2,1-3H3
InChIKeyWRIVYTZERREVOZ-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.62
Rot. Bonds5

About naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate

naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate (PubChem CID 139016113) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate
PubChem CID139016113
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Namenaphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate
SMILESCCOc1cc(C)c(S(=O)(=O)Oc2cccc3ccccc23)cc1C
InChIInChI=1S/C20H20O4S/c1-4-23-19-12-15(3)20(13-14(19)2)25(21,22)24-18-11-7-9-16-8-5-6-10-17(16)18/h5-13H,4H2,1-3H3
InChIKeyWRIVYTZERREVOZ-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.62
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

lithium;1-ethoxynaphthalene;hydride
CID 174613942
4-ethoxy-N,2,5-trimethylbenzenesulfonamide
CID 66485781
naphthalen-1-yl 2-bromo-4,5-dichlorobenzenesulfonate
CID 146147489
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate
CID 50876427
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
4-ethoxy-N-(1H-indol-3-ylmethyl)-2,5-dimethylbenzenesulfonamide
CID 110357493
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
anthracen-1-yl anthracene-1-sulfonate
CID 174423512
1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene
CID 19349214
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate?
The IUPAC name of naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate (CID 139016113) is naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate.
What is the SMILES notation for naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate?
The canonical SMILES for naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate is CCOc1cc(C)c(S(=O)(=O)Oc2cccc3ccccc23)cc1C.
What is the InChIKey of naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate?
The InChIKey is WRIVYTZERREVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-4-23-19-12-15(3)20(13-14(19)2)25(21,22)24-18-11-7-9-16-8-5-6-10-17(16)18/h5-13H,4H2,1-3H3.
What are the key properties of naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate?
naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate has a molecular weight of 356.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 139016113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).