3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid

C18H28O5S — CID 19348452

IUPAC3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
SMILESCCCCCC(CC(=O)O)c1ccc(S(=O)(=O)C(C)C)cc1OC
InChIInChI=1S/C18H28O5S/c1-5-6-7-8-14(11-18(19)20)16-10-9-15(12-17(16)23-4)24(21,22)13(2)3/h9-10,12-14H,5-8,11H2,1-4H3,(H,19,20)
InChIKeyHDVXEABCYBXSRS-UHFFFAOYSA-N
MW356.48 g/mol
LogP4.02
Rot. Bonds10

About 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid

3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid (PubChem CID 19348452) has the molecular formula C18H28O5S and a molecular weight of 356.48 g/mol. Its IUPAC name is 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
PubChem CID19348452
Molecular FormulaC18H28O5S
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Name3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid
SMILESCCCCCC(CC(=O)O)c1ccc(S(=O)(=O)C(C)C)cc1OC
InChIInChI=1S/C18H28O5S/c1-5-6-7-8-14(11-18(19)20)16-10-9-15(12-17(16)23-4)24(21,22)13(2)3/h9-10,12-14H,5-8,11H2,1-4H3,(H,19,20)
InChIKeyHDVXEABCYBXSRS-UHFFFAOYSA-N
XLogP4.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-4-propylsulfonylphenyl)undecanoic acid
CID 139784297
4-butyl-3-[3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoylamino]benzoic acid
CID 67583732
3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
CID 19348473
3-[2-methoxy-4-(3-methoxypropoxy)phenyl]octanoic acid
CID 19348523
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
CID 70127286
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
methyl 3-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]octanoate
CID 139784337
N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
CID 139784469
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
methyl 3-[2-methoxy-4-(3-methylsulfanylpropoxy)phenyl]octanoate
CID 19348689
2-[7-carbamoyl-6-(2-methoxy-4-propan-2-ylsulfonylphenyl)-8,8-dimethylnonan-4-yl]benzamide
CID 142626120
2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
CID 107890465

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid?
The IUPAC name of 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid (CID 19348452) is 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid?
The canonical SMILES for 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid is CCCCCC(CC(=O)O)c1ccc(S(=O)(=O)C(C)C)cc1OC.
What is the InChIKey of 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid?
The InChIKey is HDVXEABCYBXSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5S/c1-5-6-7-8-14(11-18(19)20)16-10-9-15(12-17(16)23-4)24(21,22)13(2)3/h9-10,12-14H,5-8,11H2,1-4H3,(H,19,20).
What are the key properties of 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid?
3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid has a molecular weight of 356.48 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-propan-2-ylsulfonylphenyl)octanoic acid is sourced from PubChem (CID 19348452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).