(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate

C18H22O5S — CID 39620585

IUPAC(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C18H22O5S/c1-12(2)22-16-9-7-15(11-14(16)4)24(19,20)23-17-8-6-13(3)10-18(17)21-5/h6-12H,1-5H3
InChIKeyQGTAFFMQZWWLLD-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.87
Rot. Bonds6

About (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate

(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate (PubChem CID 39620585) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
PubChem CID39620585
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C18H22O5S/c1-12(2)22-16-9-7-15(11-14(16)4)24(19,20)23-17-8-6-13(3)10-18(17)21-5/h6-12H,1-5H3
InChIKeyQGTAFFMQZWWLLD-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.87
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

(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617741
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617500
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
3-methyl-N-propan-2-yl-4-propan-2-yloxybenzenesulfonamide
CID 60764228
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104
N-(2-methoxypropyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 102697438
(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate
CID 23347909
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 39631584

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The IUPAC name of (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate (CID 39620585) is (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate is COc1cc(C)ccc1OS(=O)(=O)c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The InChIKey is QGTAFFMQZWWLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-12(2)22-16-9-7-15(11-14(16)4)24(19,20)23-17-8-6-13(3)10-18(17)21-5/h6-12H,1-5H3.
What are the key properties of (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate is sourced from PubChem (CID 39620585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).