(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid

C21H21F3O9S — CID 156596516

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc([C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3O9S/c1-34(30,31)13-8-6-11(7-9-13)10-2-4-12(5-3-10)18(21(22,23)24)33-20-16(27)14(25)15(26)17(32-20)19(28)29/h2-9,14-18,20,25-27H,1H3,(H,28,29)/t14-,15-,16+,17-,18-,20-/m0/s1
InChIKeyARJFPVWOMJKCQD-DOZWFGMRSA-N
MW506.45 g/mol
LogP1.27
Rot. Bonds6

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid (PubChem CID 156596516) has the molecular formula C21H21F3O9S and a molecular weight of 506.45 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid
PubChem CID156596516
Molecular FormulaC21H21F3O9S
Molecular Weight506.45 g/mol
Exact Mass506.09
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc([C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H21F3O9S/c1-34(30,31)13-8-6-11(7-9-13)10-2-4-12(5-3-10)18(21(22,23)24)33-20-16(27)14(25)15(26)17(32-20)19(28)29/h2-9,14-18,20,25-27H,1H3,(H,28,29)/t14-,15-,16+,17-,18-,20-/m0/s1
InChIKeyARJFPVWOMJKCQD-DOZWFGMRSA-N
XLogP1.27
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid (CID 156596516) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc([C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid?
The InChIKey is ARJFPVWOMJKCQD-DOZWFGMRSA-N. The full InChI is InChI=1S/C21H21F3O9S/c1-34(30,31)13-8-6-11(7-9-13)10-2-4-12(5-3-10)18(21(22,23)24)33-20-16(27)14(25)15(26)17(32-20)19(28)29/h2-9,14-18,20,25-27H,1H3,(H,28,29)/t14-,15-,16+,17-,18-,20-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid has a molecular weight of 506.45 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 156596516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).