4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid

C13H18O6S — CID 61485281

IUPAC4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCOC(C)C
InChIInChI=1S/C13H18O6S/c1-9(2)19-6-7-20(16,17)12-8-10(13(14)15)4-5-11(12)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyYOTOSOQGHKGZTN-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.59
Rot. Bonds7

About 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid

4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid (PubChem CID 61485281) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
PubChem CID61485281
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCOC(C)C
InChIInChI=1S/C13H18O6S/c1-9(2)19-6-7-20(16,17)12-8-10(13(14)15)4-5-11(12)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyYOTOSOQGHKGZTN-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
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4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid?
The IUPAC name of 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid (CID 61485281) is 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid?
The canonical SMILES for 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)CCOC(C)C.
What is the InChIKey of 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid?
The InChIKey is YOTOSOQGHKGZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-9(2)19-6-7-20(16,17)12-8-10(13(14)15)4-5-11(12)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid?
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid is sourced from PubChem (CID 61485281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).