4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

C14H20O6S — CID 103034367

IUPAC4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCC(C)(C)OC
InChIInChI=1S/C14H20O6S/c1-14(2,20-4)7-8-21(17,18)12-9-10(13(15)16)5-6-11(12)19-3/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyGWCSUVYPRRARIW-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.98
Rot. Bonds7

About 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (PubChem CID 103034367) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
PubChem CID103034367
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCC(C)(C)OC
InChIInChI=1S/C14H20O6S/c1-14(2,20-4)7-8-21(17,18)12-9-10(13(15)16)5-6-11(12)19-3/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyGWCSUVYPRRARIW-UHFFFAOYSA-N
XLogP1.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 61168021
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
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3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
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3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
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CID 115358266

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The IUPAC name of 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (CID 103034367) is 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.
What is the SMILES notation for 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The canonical SMILES for 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)CCC(C)(C)OC.
What is the InChIKey of 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The InChIKey is GWCSUVYPRRARIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-14(2,20-4)7-8-21(17,18)12-9-10(13(15)16)5-6-11(12)19-3/h5-6,9H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is sourced from PubChem (CID 103034367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).