(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate

C21H28O4S — CID 146147452

IUPAC(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28O4S/c1-14(2)18-13-20(19(24-7)12-15(18)3)26(22,23)25-17-10-8-16(9-11-17)21(4,5)6/h8-14H,1-7H3
InChIKeyBRICYRJRERBNIW-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.19
Rot. Bonds5

About (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate

(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate (PubChem CID 146147452) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate
PubChem CID146147452
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28O4S/c1-14(2)18-13-20(19(24-7)12-15(18)3)26(22,23)25-17-10-8-16(9-11-17)21(4,5)6/h8-14H,1-7H3
InChIKeyBRICYRJRERBNIW-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.19
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

2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
N-[2-(4-tert-butylphenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100561505
1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 118627739
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
(3,5-dimethylphenyl) 2,5-dimethoxy-4-methylbenzenesulfonate
CID 39845718
N-[(2R)-butan-2-yl]-2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonamide
CID 39845386
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylmorpholine
CID 747368
(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate
CID 166332913
N-(2-ethoxyphenyl)-2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonamide
CID 39847542
4-tert-butyl-N-[3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylamino]phenyl]benzamide
CID 100703019

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate?
The IUPAC name of (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate (CID 146147452) is (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate is COc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate?
The InChIKey is BRICYRJRERBNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-14(2)18-13-20(19(24-7)12-15(18)3)26(22,23)25-17-10-8-16(9-11-17)21(4,5)6/h8-14H,1-7H3.
What are the key properties of (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate?
(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate has a molecular weight of 376.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 146147452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).