6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid

C20H24O5S — CID 13105344

IUPAC6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid
SMILESO=C(O)CCCC(O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O5S/c21-18(12-7-13-20(22)23)19(15-14-16-8-3-1-4-9-16)26(24,25)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2,(H,22,23)
InChIKeyTYJGKUCPHAYBMT-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.08
Rot. Bonds10

About 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid

6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid (PubChem CID 13105344) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid.

Molecular Properties

Compound Name6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid
PubChem CID13105344
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid
SMILESO=C(O)CCCC(O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O5S/c21-18(12-7-13-20(22)23)19(15-14-16-8-3-1-4-9-16)26(24,25)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2,(H,22,23)
InChIKeyTYJGKUCPHAYBMT-UHFFFAOYSA-N
XLogP3.08
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
The IUPAC name of 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid (CID 13105344) is 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid.
What is the SMILES notation for 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
The canonical SMILES for 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid is O=C(O)CCCC(O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
The InChIKey is TYJGKUCPHAYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c21-18(12-7-13-20(22)23)19(15-14-16-8-3-1-4-9-16)26(24,25)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2,(H,22,23).
What are the key properties of 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid has a molecular weight of 376.47 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid is sourced from PubChem (CID 13105344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).