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

C18H22O5S — CID 39619436

IUPAC(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C18H22O5S/c1-5-21-17-8-6-7-9-18(17)23-24(19,20)15-10-11-16(14(4)12-15)22-13(2)3/h6-13H,5H2,1-4H3
InChIKeyIKSOZCMUHNGRNZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.95
Rot. Bonds7

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

(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate (PubChem CID 39619436) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
PubChem CID39619436
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C18H22O5S/c1-5-21-17-8-6-7-9-18(17)23-24(19,20)15-10-11-16(14(4)12-15)22-13(2)3/h6-13H,5H2,1-4H3
InChIKeyIKSOZCMUHNGRNZ-UHFFFAOYSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.95
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
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26948950
(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26948912
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
4-ethoxy-3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7377815
(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617500
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 55854442
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The IUPAC name of (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate (CID 39619436) is (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The canonical SMILES for (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate is CCOc1ccccc1OS(=O)(=O)c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
The InChIKey is IKSOZCMUHNGRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-5-21-17-8-6-7-9-18(17)23-24(19,20)15-10-11-16(14(4)12-15)22-13(2)3/h6-13H,5H2,1-4H3.
What are the key properties of (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate?
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate is sourced from PubChem (CID 39619436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).