(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid

C18H24O5S — CID 129382603

IUPAC(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)[C@H](CCCCCC)C(=O)O)cc1
InChIInChI=1S/C18H24O5S/c1-3-5-7-8-9-17(18(19)20)24(21,22)16-12-10-15(11-13-16)23-14-6-4-2/h10-13,17H,3,5,7-9,14H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyNAMYGCWUFQUUPD-QGZVFWFLSA-N
MW352.45 g/mol
LogP3.29
Rot. Bonds10

About (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid

(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid (PubChem CID 129382603) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
PubChem CID129382603
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)[C@H](CCCCCC)C(=O)O)cc1
InChIInChI=1S/C18H24O5S/c1-3-5-7-8-9-17(18(19)20)24(21,22)16-12-10-15(11-13-16)23-14-6-4-2/h10-13,17H,3,5,7-9,14H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyNAMYGCWUFQUUPD-QGZVFWFLSA-N
XLogP3.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.29
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

2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
CID 18433705
2-(3,4-dimethoxyphenyl)sulfonyloctanoic acid;hydroxylamine
CID 70127286
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126
1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine
CID 173252745
(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide
CID 11245081
N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
CID 10118309

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid?
The IUPAC name of (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid (CID 129382603) is (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid.
What is the SMILES notation for (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid?
The canonical SMILES for (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid is CC#CCOc1ccc(S(=O)(=O)[C@H](CCCCCC)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid?
The InChIKey is NAMYGCWUFQUUPD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24O5S/c1-3-5-7-8-9-17(18(19)20)24(21,22)16-12-10-15(11-13-16)23-14-6-4-2/h10-13,17H,3,5,7-9,14H2,1-2H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid?
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid is sourced from PubChem (CID 129382603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).