(2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol

C18H18F4O4S2 — CID 102094701

IUPAC(2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(c3cccs3)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C18H18F4O4S2/c1-11-5-7-13(8-6-11)28(24,25)10-14-12(2)26-17(23,15-4-3-9-27-15)16(14,19)18(20,21)22/h3-9,12,14,23H,10H2,1-2H3/t12-,14-,16+,17+/m0/s1
InChIKeyBSDHTXDJUWSEKK-GUDXXQAFSA-N
MW438.46 g/mol
LogP3.98
Rot. Bonds4

About (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol

(2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol (PubChem CID 102094701) has the molecular formula C18H18F4O4S2 and a molecular weight of 438.46 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol
PubChem CID102094701
Molecular FormulaC18H18F4O4S2
Molecular Weight438.46 g/mol
Exact Mass438.06
IUPAC Name(2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(c3cccs3)[C@@]2(F)C(F)(F)F)cc1
InChIInChI=1S/C18H18F4O4S2/c1-11-5-7-13(8-6-11)28(24,25)10-14-12(2)26-17(23,15-4-3-9-27-15)16(14,19)18(20,21)22/h3-9,12,14,23H,10H2,1-2H3/t12-,14-,16+,17+/m0/s1
InChIKeyBSDHTXDJUWSEKK-GUDXXQAFSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol?
The IUPAC name of (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol (CID 102094701) is (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol.
What is the SMILES notation for (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol?
The canonical SMILES for (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol is Cc1ccc(S(=O)(=O)C[C@H]2[C@H](C)O[C@](O)(c3cccs3)[C@@]2(F)C(F)(F)F)cc1.
What is the InChIKey of (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol?
The InChIKey is BSDHTXDJUWSEKK-GUDXXQAFSA-N. The full InChI is InChI=1S/C18H18F4O4S2/c1-11-5-7-13(8-6-11)28(24,25)10-14-12(2)26-17(23,15-4-3-9-27-15)16(14,19)18(20,21)22/h3-9,12,14,23H,10H2,1-2H3/t12-,14-,16+,17+/m0/s1.
What are the key properties of (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol?
(2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol has a molecular weight of 438.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-fluoro-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-yl-3-(trifluoromethyl)oxolan-2-ol is sourced from PubChem (CID 102094701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).