2-methoxy-5-pent-4-ynylsulfonylbenzoic acid

C13H14O5S — CID 113374200

IUPAC2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
SMILESC#CCCCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C13H14O5S/c1-3-4-5-8-19(16,17)10-6-7-12(18-2)11(9-10)13(14)15/h1,6-7,9H,4-5,8H2,2H3,(H,14,15)
InChIKeyQHOZROVUJHGCMY-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.58
Rot. Bonds6

About 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid

2-methoxy-5-pent-4-ynylsulfonylbenzoic acid (PubChem CID 113374200) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
PubChem CID113374200
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Name2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
SMILESC#CCCCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C13H14O5S/c1-3-4-5-8-19(16,17)10-6-7-12(18-2)11(9-10)13(14)15/h1,6-7,9H,4-5,8H2,2H3,(H,14,15)
InChIKeyQHOZROVUJHGCMY-UHFFFAOYSA-N
XLogP1.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43323996

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid (CID 113374200) is 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid is C#CCCCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid?
The InChIKey is QHOZROVUJHGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-3-4-5-8-19(16,17)10-6-7-12(18-2)11(9-10)13(14)15/h1,6-7,9H,4-5,8H2,2H3,(H,14,15).
What are the key properties of 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid?
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-pent-4-ynylsulfonylbenzoic acid is sourced from PubChem (CID 113374200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).