4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid

C16H23NO6S — CID 159004403

IUPAC4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCCCN1CCOCC1
InChIInChI=1S/C16H23NO6S/c1-22-14-5-4-13(16(18)19)12-15(14)24(20,21)11-3-2-6-17-7-9-23-10-8-17/h4-5,12H,2-3,6-11H2,1H3,(H,18,19)
InChIKeyJRSVORSICDSYCS-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.28
Rot. Bonds8

About 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid

4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid (PubChem CID 159004403) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
PubChem CID159004403
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)CCCCN1CCOCC1
InChIInChI=1S/C16H23NO6S/c1-22-14-5-4-13(16(18)19)12-15(14)24(20,21)11-3-2-6-17-7-9-23-10-8-17/h4-5,12H,2-3,6-11H2,1H3,(H,18,19)
InChIKeyJRSVORSICDSYCS-UHFFFAOYSA-N
XLogP1.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-fluoro-3-(3-morpholin-4-ylpropylsulfamoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid?
The IUPAC name of 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid (CID 159004403) is 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid?
The canonical SMILES for 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)CCCCN1CCOCC1.
What is the InChIKey of 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid?
The InChIKey is JRSVORSICDSYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-22-14-5-4-13(16(18)19)12-15(14)24(20,21)11-3-2-6-17-7-9-23-10-8-17/h4-5,12H,2-3,6-11H2,1H3,(H,18,19).
What are the key properties of 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid?
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid has a molecular weight of 357.43 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid is sourced from PubChem (CID 159004403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).