(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol

C13H18F2O3S — CID 129314242

IUPAC(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol
SMILESC[C@H](c1ccc(S(=O)(=O)CCCF)cc1)[C@H](O)CF
InChIInChI=1S/C13H18F2O3S/c1-10(13(16)9-15)11-3-5-12(6-4-11)19(17,18)8-2-7-14/h3-6,10,13,16H,2,7-9H2,1H3/t10-,13-/m1/s1
InChIKeyZJYNVUHHDAVMBU-ZWNOBZJWSA-N
MW292.35 g/mol
LogP2.25
Rot. Bonds7

About (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol

(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol (PubChem CID 129314242) has the molecular formula C13H18F2O3S and a molecular weight of 292.35 g/mol. Its IUPAC name is (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol
PubChem CID129314242
Molecular FormulaC13H18F2O3S
Molecular Weight292.35 g/mol
Exact Mass292.09
IUPAC Name(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol
SMILESC[C@H](c1ccc(S(=O)(=O)CCCF)cc1)[C@H](O)CF
InChIInChI=1S/C13H18F2O3S/c1-10(13(16)9-15)11-3-5-12(6-4-11)19(17,18)8-2-7-14/h3-6,10,13,16H,2,7-9H2,1H3/t10-,13-/m1/s1
InChIKeyZJYNVUHHDAVMBU-ZWNOBZJWSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11697828
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11712315
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
(3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11717697
1,3-Propanediol, 2-(p-(butylthio)phenyl)-2-ethyl-
CID 213096
Benzo(b)thiophene-3-methanol, 2,3-dihydro-, 1,1-dioxide
CID 119056929

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol?
The IUPAC name of (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol (CID 129314242) is (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol.
What is the SMILES notation for (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol?
The canonical SMILES for (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol is C[C@H](c1ccc(S(=O)(=O)CCCF)cc1)[C@H](O)CF.
What is the InChIKey of (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol?
The InChIKey is ZJYNVUHHDAVMBU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H18F2O3S/c1-10(13(16)9-15)11-3-5-12(6-4-11)19(17,18)8-2-7-14/h3-6,10,13,16H,2,7-9H2,1H3/t10-,13-/m1/s1.
What are the key properties of (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol?
(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol has a molecular weight of 292.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol is sourced from PubChem (CID 129314242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).