(4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol

C7H13F2NO4S — CID 147017692

IUPAC(4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol
SMILESCS(=O)(=O)N1CC(O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C7H13F2NO4S/c1-15(13,14)10-2-4(7(8)9)6(12)5(11)3-10/h4-7,11-12H,2-3H2,1H3/t4-,5?,6+/m0/s1
InChIKeyAVCABTLYFCCNDB-NOWQFEBASA-N
MW245.25 g/mol
LogP-1.14
Rot. Bonds2

About (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol

(4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol (PubChem CID 147017692) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol.

Molecular Properties

Compound Name(4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol
PubChem CID147017692
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name(4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol
SMILESCS(=O)(=O)N1CC(O)[C@H](O)[C@@H](C(F)F)C1
InChIInChI=1S/C7H13F2NO4S/c1-15(13,14)10-2-4(7(8)9)6(12)5(11)3-10/h4-7,11-12H,2-3H2,1H3/t4-,5?,6+/m0/s1
InChIKeyAVCABTLYFCCNDB-NOWQFEBASA-N
XLogP-1.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Difluoromethylsulfonyl)piperidin-3-ol
CID 43502938
(3R,4R,5S)-5-(Difluoromethyl)-1-(methanesulfonyl)piperidine 3,4-diol
CID 51356757
(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxy-N,N-dimethylpiperidine-1-sulfonamide
CID 51357035
1-Methanesulfonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-piperidine
CID 67402269
5-(Difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol
CID 75631488
3-(difluoromethyl)-4,5-dihydroxy-N,N-dimethylpiperidine-1-sulfonamide
CID 75631619
(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-sulfonamide
CID 126716157
(3S,5R)-5-(difluoromethyl)-1-methylsulfonylpiperidin-3-ol
CID 126716174
5-(Difluoromethyl)-1-methylsulfonylpiperidin-3-ol
CID 126716175
(3R,4R)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol
CID 134386645
(4R,5R)-3-(difluoromethyl)-4,5-dihydroxy-N,N-dimethylpiperidine-1-sulfonamide
CID 134386670
(3S,4R)-3-(difluoromethyl)-4,5-dihydroxy-N,N-dimethylpiperidine-1-sulfonamide
CID 153218359

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol?
The IUPAC name of (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol (CID 147017692) is (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol.
What is the SMILES notation for (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol?
The canonical SMILES for (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol is CS(=O)(=O)N1CC(O)[C@H](O)[C@@H](C(F)F)C1.
What is the InChIKey of (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol?
The InChIKey is AVCABTLYFCCNDB-NOWQFEBASA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-15(13,14)10-2-4(7(8)9)6(12)5(11)3-10/h4-7,11-12H,2-3H2,1H3/t4-,5?,6+/m0/s1.
What are the key properties of (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol?
(4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol has a molecular weight of 245.25 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(difluoromethyl)-1-methylsulfonylpiperidine-3,4-diol is sourced from PubChem (CID 147017692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).