4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid

C19H24O4S — CID 172839423

IUPAC4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid
SMILESCC(COc1ccccc1C(C)C)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H24O4S/c1-14(2)18-6-4-5-7-19(18)23-13-15(3)12-16-8-10-17(11-9-16)24(20,21)22/h4-11,14-15H,12-13H2,1-3H3,(H,20,21,22)
InChIKeyWPCGZPFUGGDTLY-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.31
Rot. Bonds7

About 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid

4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid (PubChem CID 172839423) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid
PubChem CID172839423
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid
SMILESCC(COc1ccccc1C(C)C)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H24O4S/c1-14(2)18-6-4-5-7-19(18)23-13-15(3)12-16-8-10-17(11-9-16)24(20,21)22/h4-11,14-15H,12-13H2,1-3H3,(H,20,21,22)
InChIKeyWPCGZPFUGGDTLY-UHFFFAOYSA-N
XLogP4.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
CID 112508341
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
4-(2-methylpropyl)-3-(2-propan-2-ylphenoxy)benzenesulfonic acid
CID 88638367
4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
CID 150524950
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
1-propan-2-yl-2-(2-propylsulfonylethoxy)benzene
CID 106732629
3,3-dimethyl-2-[(2-propan-2-ylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015059
N-propan-2-yl-2-(2-propan-2-ylphenoxy)acetamide
CID 19168088
2-(methylamino)-3-(2-propan-2-ylphenoxy)propan-1-ol
CID 64804789
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
1-iodo-4-[(2-propan-2-ylphenoxy)methyl]benzene
CID 65491120

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid?
The IUPAC name of 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid (CID 172839423) is 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid is CC(COc1ccccc1C(C)C)Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid?
The InChIKey is WPCGZPFUGGDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-14(2)18-6-4-5-7-19(18)23-13-15(3)12-16-8-10-17(11-9-16)24(20,21)22/h4-11,14-15H,12-13H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid?
4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid has a molecular weight of 348.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid is sourced from PubChem (CID 172839423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).