2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid

C14H16O5S — CID 57449387

IUPAC2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C(CC)C(=O)O)cc1
InChIInChI=1S/C14H16O5S/c1-3-5-10-19-11-6-8-12(9-7-11)20(17,18)13(4-2)14(15)16/h6-9,13H,4,10H2,1-2H3,(H,15,16)
InChIKeyRDMTWHKQORQFAK-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.73
Rot. Bonds6

About 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid

2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid (PubChem CID 57449387) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
PubChem CID57449387
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C(CC)C(=O)O)cc1
InChIInChI=1S/C14H16O5S/c1-3-5-10-19-11-6-8-12(9-7-11)20(17,18)13(4-2)14(15)16/h6-9,13H,4,10H2,1-2H3,(H,15,16)
InChIKeyRDMTWHKQORQFAK-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid
CID 22634083
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
CID 11750539
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
2-(4-but-2-ynoxyphenyl)sulfonyl-3-(2-hydroxyethylsulfanyl)-3-methylbutanoate
CID 22644985
1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine
CID 173252745

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid (CID 57449387) is 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid is CC#CCOc1ccc(S(=O)(=O)C(CC)C(=O)O)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid?
The InChIKey is RDMTWHKQORQFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-3-5-10-19-11-6-8-12(9-7-11)20(17,18)13(4-2)14(15)16/h6-9,13H,4,10H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid?
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 57449387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).