ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene

C24H32O6S — CID 22908098

IUPACethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
SMILESCCOC(=O)c1ccc(OS(=O)(=O)O)cc1.Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C15H22.C9H10O6S/c1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3;1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h6-7,10H,8-9H2,1-5H3;3-6H,2H2,1H3,(H,11,12,13)
InChIKeyPPJRWRQUOVESTN-UHFFFAOYSA-N
MW448.58 g/mol
LogP5.39
Rot. Bonds4

About ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene

ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene (PubChem CID 22908098) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene.

Molecular Properties

Compound Nameethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
PubChem CID22908098
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Nameethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
SMILESCCOC(=O)c1ccc(OS(=O)(=O)O)cc1.Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C15H22.C9H10O6S/c1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3;1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h6-7,10H,8-9H2,1-5H3;3-6H,2H2,1H3,(H,11,12,13)
InChIKeyPPJRWRQUOVESTN-UHFFFAOYSA-N
XLogP5.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene 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

ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]ethyl]-3-(trifluoromethyl)benzoate
CID 118207269
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939
ethyl 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
CID 54570625
ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
CID 54506198
ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene?
The IUPAC name of ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene (CID 22908098) is ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene.
What is the SMILES notation for ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene?
The canonical SMILES for ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene is CCOC(=O)c1ccc(OS(=O)(=O)O)cc1.Cc1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene?
The InChIKey is PPJRWRQUOVESTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22.C9H10O6S/c1-11-6-7-12-13(10-11)15(4,5)9-8-14(12,2)3;1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h6-7,10H,8-9H2,1-5H3;3-6H,2H2,1H3,(H,11,12,13).
What are the key properties of ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene?
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene has a molecular weight of 448.58 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene is sourced from PubChem (CID 22908098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).