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

C20H24O5S — CID 13105345

IUPAC(5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid
SMILESO=C(O)CCC[C@@H](O)[C@@H](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)/t18-,19-/m1/s1
InChIKeyTYJGKUCPHAYBMT-RTBURBONSA-N
MW376.47 g/mol
LogP3.08
Rot. Bonds10

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

(5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid (PubChem CID 13105345) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid.

Molecular Properties

Compound Name(5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid
PubChem CID13105345
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name(5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid
SMILESO=C(O)CCC[C@@H](O)[C@@H](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)/t18-,19-/m1/s1
InChIKeyTYJGKUCPHAYBMT-RTBURBONSA-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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Related Compounds

6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
sodium (4R,5S)-6-hydroxy-5-(4-methylsulfonylphenyl)-4-phenylhexanoate
CID 44323818
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Phenyl(phenylsulfonyl)acetic acid
CID 275598
7-Phenyl-2-[3-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 23047780
7-(4-Fluorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047825
2-(Benzenesulfonyl)-7-[3-(trifluoromethyl)phenyl]heptanoic acid
CID 23047895
(3R)-4-(4-fluorophenyl)sulfonyl-3-phenylbutanoic acid
CID 69978791
4-(4-Fluorophenyl)sulfonyl-3-phenylbutanoic acid
CID 69980254
4-[2-[2-[(2R)-2-fluorobut-3-en-2-yl]phenyl]sulfonylcyclohexyl]butanoic acid
CID 143864063
6-Hydroxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 156213425
Ethyl 2-[benzenesulfonyl(phenyl)methyl]cyclopropane-1-carboxylate
CID 12544063

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
The IUPAC name of (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid (CID 13105345) is (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid.
What is the SMILES notation for (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
The canonical SMILES for (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid is O=C(O)CCC[C@@H](O)[C@@H](CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
The InChIKey is TYJGKUCPHAYBMT-RTBURBONSA-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)/t18-,19-/m1/s1.
What are the key properties of (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid?
(5R,6R)-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 (5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid is sourced from PubChem (CID 13105345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).