4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid

C13H16O4S — CID 170484361

IUPAC4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
SMILESCC(C)S(=O)(=O)c1cccc(C=CCC(=O)O)c1
InChIInChI=1S/C13H16O4S/c1-10(2)18(16,17)12-7-3-5-11(9-12)6-4-8-13(14)15/h3-7,9-10H,8H2,1-2H3,(H,14,15)
InChIKeyUHXQYRFBPQVOPH-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.36
Rot. Bonds5

About 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid

4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid (PubChem CID 170484361) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
PubChem CID170484361
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
SMILESCC(C)S(=O)(=O)c1cccc(C=CCC(=O)O)c1
InChIInChI=1S/C13H16O4S/c1-10(2)18(16,17)12-7-3-5-11(9-12)6-4-8-13(14)15/h3-7,9-10H,8H2,1-2H3,(H,14,15)
InChIKeyUHXQYRFBPQVOPH-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid (CID 170484361) is 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid is CC(C)S(=O)(=O)c1cccc(C=CCC(=O)O)c1.
What is the InChIKey of 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid?
The InChIKey is UHXQYRFBPQVOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10(2)18(16,17)12-7-3-5-11(9-12)6-4-8-13(14)15/h3-7,9-10H,8H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid?
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid is sourced from PubChem (CID 170484361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).