5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid

C13H14O4S — CID 43316979

IUPAC5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid
SMILESC#CCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C13H14O4S/c1-4-5-6-18(16,17)12-8-11(13(14)15)9(2)7-10(12)3/h1,7-8H,5-6H2,2-3H3,(H,14,15)
InChIKeyJREIMJZAJGGSNP-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.80
Rot. Bonds4

About 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid

5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid (PubChem CID 43316979) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid
PubChem CID43316979
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid
SMILESC#CCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C13H14O4S/c1-4-5-6-18(16,17)12-8-11(13(14)15)9(2)7-10(12)3/h1,7-8H,5-6H2,2-3H3,(H,14,15)
InChIKeyJREIMJZAJGGSNP-UHFFFAOYSA-N
XLogP1.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid?
The IUPAC name of 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid (CID 43316979) is 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid is C#CCCS(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid?
The InChIKey is JREIMJZAJGGSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-4-5-6-18(16,17)12-8-11(13(14)15)9(2)7-10(12)3/h1,7-8H,5-6H2,2-3H3,(H,14,15).
What are the key properties of 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid?
5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 43316979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).