(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid

C25H31FO6S — CID 135025292

IUPAC(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1cc(C(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H31FO6S/c1-15(2)23-11-18(16(3)33(4,31)32)12-24(17-5-7-19(26)8-6-17)22(23)10-9-20(27)13-21(28)14-25(29)30/h5-12,15-16,20-21,27-28H,13-14H2,1-4H3,(H,29,30)/b10-9+/t16?,20-,21-/m1/s1
InChIKeyASYXDWLYGBCHCO-DTLPRMTDSA-N
MW478.58 g/mol
LogP4.32
Rot. Bonds10

About (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 135025292) has the molecular formula C25H31FO6S and a molecular weight of 478.58 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID135025292
Molecular FormulaC25H31FO6S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1cc(C(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H31FO6S/c1-15(2)23-11-18(16(3)33(4,31)32)12-24(17-5-7-19(26)8-6-17)22(23)10-9-20(27)13-21(28)14-25(29)30/h5-12,15-16,20-21,27-28H,13-14H2,1-4H3,(H,29,30)/b10-9+/t16?,20-,21-/m1/s1
InChIKeyASYXDWLYGBCHCO-DTLPRMTDSA-N
XLogP4.32
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid (CID 135025292) is (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1cc(C(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is ASYXDWLYGBCHCO-DTLPRMTDSA-N. The full InChI is InChI=1S/C25H31FO6S/c1-15(2)23-11-18(16(3)33(4,31)32)12-24(17-5-7-19(26)8-6-17)22(23)10-9-20(27)13-21(28)14-25(29)30/h5-12,15-16,20-21,27-28H,13-14H2,1-4H3,(H,29,30)/b10-9+/t16?,20-,21-/m1/s1.
What are the key properties of (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 478.58 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(1-methylsulfonylethyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 135025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).