[(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol

C13H16FNO4S — CID 125480931

IUPAC[(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1[C@H](CO)C[C@@H]2COC[C@H]21
InChIInChI=1S/C13H16FNO4S/c14-10-1-3-12(4-2-10)20(17,18)15-11(6-16)5-9-7-19-8-13(9)15/h1-4,9,11,13,16H,5-8H2/t9-,11+,13-/m1/s1
InChIKeyADHHJOWXNYATKJ-SUZMYJTESA-N
MW301.34 g/mol
LogP0.60
Rot. Bonds3

About [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol

[(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol (PubChem CID 125480931) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol
PubChem CID125480931
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name[(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1[C@H](CO)C[C@@H]2COC[C@H]21
InChIInChI=1S/C13H16FNO4S/c14-10-1-3-12(4-2-10)20(17,18)15-11(6-16)5-9-7-19-8-13(9)15/h1-4,9,11,13,16H,5-8H2/t9-,11+,13-/m1/s1
InChIKeyADHHJOWXNYATKJ-SUZMYJTESA-N
XLogP0.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
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1-[(2R,3aS,6aR)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-3-[6-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 159718744
[7-(4-fluorophenyl)sulfonyl-2-oxa-7-azaspiro[3.4]octan-5-yl]methanol
CID 166282149
1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxamide
CID 123687865
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
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(1R)-1-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 97039248
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
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3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol?
The IUPAC name of [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol (CID 125480931) is [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol.
What is the SMILES notation for [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol?
The canonical SMILES for [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol is O=S(=O)(c1ccc(F)cc1)N1[C@H](CO)C[C@@H]2COC[C@H]21.
What is the InChIKey of [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol?
The InChIKey is ADHHJOWXNYATKJ-SUZMYJTESA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-10-1-3-12(4-2-10)20(17,18)15-11(6-16)5-9-7-19-8-13(9)15/h1-4,9,11,13,16H,5-8H2/t9-,11+,13-/m1/s1.
What are the key properties of [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol?
[(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol has a molecular weight of 301.34 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-1-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]methanol is sourced from PubChem (CID 125480931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).