5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid

C13H18O6S — CID 106721778

IUPAC5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
SMILESCOc1ccc(OCCS(=O)(=O)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H18O6S/c1-9(2)20(16,17)7-6-19-12-5-4-10(18-3)8-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyATJMDCHRIITSFR-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.60
Rot. Bonds7

About 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid

5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid (PubChem CID 106721778) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
PubChem CID106721778
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
SMILESCOc1ccc(OCCS(=O)(=O)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H18O6S/c1-9(2)20(16,17)7-6-19-12-5-4-10(18-3)8-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyATJMDCHRIITSFR-UHFFFAOYSA-N
XLogP1.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721771
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317
1-[4-methoxy-2-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728377
2-(2,3-dichloroprop-2-enoxy)-5-methoxybenzoic acid
CID 79167882
4-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190587
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210
5-methoxy-2-(2-methylidenebutoxy)benzoic acid
CID 66047074
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732643

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
The IUPAC name of 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid (CID 106721778) is 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
The canonical SMILES for 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid is COc1ccc(OCCS(=O)(=O)C(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
The InChIKey is ATJMDCHRIITSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-9(2)20(16,17)7-6-19-12-5-4-10(18-3)8-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 106721778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).