(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate

C19H24O5S — CID 35292720

IUPAC(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H24O5S/c1-19(2,3)15-5-7-17(8-6-15)24-25(20,21)18-11-9-16(10-12-18)23-14-13-22-4/h5-12H,13-14H2,1-4H3
InChIKeyRIGORGGJPSBTFD-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.78
Rot. Bonds7

About (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate

(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate (PubChem CID 35292720) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
PubChem CID35292720
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
SMILESCOCCOc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H24O5S/c1-19(2,3)15-5-7-17(8-6-15)24-25(20,21)18-11-9-16(10-12-18)23-14-13-22-4/h5-12H,13-14H2,1-4H3
InChIKeyRIGORGGJPSBTFD-UHFFFAOYSA-N
XLogP3.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate 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

(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35294104
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35297587
[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
CID 87653010
N-tert-butyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35291114
4-(2-methoxyethoxy)benzenesulfonyl fluoride
CID 98661024
[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5012510
2-[4-(2-methoxyethoxy)phenyl]propan-2-amine
CID 95440689
N-(2-amino-2-methylpropyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 115303427
(2R)-2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 70114787
[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
CID 52847438
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
CID 139738775

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The IUPAC name of (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate (CID 35292720) is (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate is COCCOc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
The InChIKey is RIGORGGJPSBTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-19(2,3)15-5-7-17(8-6-15)24-25(20,21)18-11-9-16(10-12-18)23-14-13-22-4/h5-12H,13-14H2,1-4H3.
What are the key properties of (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate?
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate has a molecular weight of 364.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate is sourced from PubChem (CID 35292720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).