4-methoxy-3-pentylsulfonylbenzoic acid

C13H18O5S — CID 43323245

IUPAC4-methoxy-3-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H18O5S/c1-3-4-5-8-19(16,17)12-9-10(13(14)15)6-7-11(12)18-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyZIWQTAGDDOXXJP-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.36
Rot. Bonds7

About 4-methoxy-3-pentylsulfonylbenzoic acid

4-methoxy-3-pentylsulfonylbenzoic acid (PubChem CID 43323245) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-methoxy-3-pentylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-methoxy-3-pentylsulfonylbenzoic acid
PubChem CID43323245
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name4-methoxy-3-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H18O5S/c1-3-4-5-8-19(16,17)12-9-10(13(14)15)6-7-11(12)18-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyZIWQTAGDDOXXJP-UHFFFAOYSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.36
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-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid
CID 62326438
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-pentylsulfonylbenzoic acid?
The IUPAC name of 4-methoxy-3-pentylsulfonylbenzoic acid (CID 43323245) is 4-methoxy-3-pentylsulfonylbenzoic acid.
What is the SMILES notation for 4-methoxy-3-pentylsulfonylbenzoic acid?
The canonical SMILES for 4-methoxy-3-pentylsulfonylbenzoic acid is CCCCCS(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-pentylsulfonylbenzoic acid?
The InChIKey is ZIWQTAGDDOXXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-4-5-8-19(16,17)12-9-10(13(14)15)6-7-11(12)18-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 4-methoxy-3-pentylsulfonylbenzoic acid?
4-methoxy-3-pentylsulfonylbenzoic acid has a molecular weight of 286.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-pentylsulfonylbenzoic acid is sourced from PubChem (CID 43323245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).