(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate

C18H20O5S — CID 39617500

IUPAC(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(OC(C)C)c(C)c2)cc1
InChIInChI=1S/C18H20O5S/c1-12(2)22-18-10-9-17(11-13(18)3)24(20,21)23-16-7-5-15(6-8-16)14(4)19/h5-12H,1-4H3
InChIKeyXFWVLLXVHQWAJR-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.75
Rot. Bonds6

About (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate

(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate (PubChem CID 39617500) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
PubChem CID39617500
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2ccc(OC(C)C)c(C)c2)cc1
InChIInChI=1S/C18H20O5S/c1-12(2)22-18-10-9-17(11-13(18)3)24(20,21)23-16-7-5-15(6-8-16)14(4)19/h5-12H,1-4H3
InChIKeyXFWVLLXVHQWAJR-UHFFFAOYSA-N
XLogP3.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617741
[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620694
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate
CID 37479296
2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 43362323
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The IUPAC name of (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate (CID 39617500) is (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate.
What is the SMILES notation for (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The canonical SMILES for (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate is CC(=O)c1ccc(OS(=O)(=O)c2ccc(OC(C)C)c(C)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The InChIKey is XFWVLLXVHQWAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-12(2)22-18-10-9-17(11-13(18)3)24(20,21)23-16-7-5-15(6-8-16)14(4)19/h5-12H,1-4H3.
What are the key properties of (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate is sourced from PubChem (CID 39617500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).