(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol

C21H24F2O6S2 — CID 139706499

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol
SMILESC[C@@H](SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)[C@](O)(CO)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2O6S2/c1-14(20(25,12-24)18-8-5-16(22)11-19(18)23)30-13-21(28-9-10-29-21)15-3-6-17(7-4-15)31(2,26)27/h3-8,11,14,24-25H,9-10,12-13H2,1-2H3/t14-,20-/m1/s1
InChIKeyBBLWCKSMWKKNFW-JLTOFOAXSA-N
MW474.55 g/mol
LogP2.57
Rot. Bonds8

About (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol

(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol (PubChem CID 139706499) has the molecular formula C21H24F2O6S2 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol
PubChem CID139706499
Molecular FormulaC21H24F2O6S2
Molecular Weight474.55 g/mol
Exact Mass474.10
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol
SMILESC[C@@H](SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)[C@](O)(CO)c1ccc(F)cc1F
InChIInChI=1S/C21H24F2O6S2/c1-14(20(25,12-24)18-8-5-16(22)11-19(18)23)30-13-21(28-9-10-29-21)15-3-6-17(7-4-15)31(2,26)27/h3-8,11,14,24-25H,9-10,12-13H2,1-2H3/t14-,20-/m1/s1
InChIKeyBBLWCKSMWKKNFW-JLTOFOAXSA-N
XLogP2.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
CID 134932226
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
5,5-Dimethyl-3-(3-fluorophenyl)-2-hydroxy-4-(4-methylsulfonylphenyl)-2,5-dihydrofuran
CID 9863787
2-[3-(3-Fluorophenyl)-5,5-dimethyl-2-(4-methylsulfonylphenyl)furan-2-yl]oxyacetic acid
CID 17882346
3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788479
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfinylphenyl)-2H-furan-2-ol
CID 18788486
3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788488
5-ethyl-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788494
3-(3,4-Difluorophenyl)-4-(4-methylsulfonylphenyl)-2,5-dihydrofuran-2-ol
CID 18788497
3-(3,4-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788509

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol (CID 139706499) is (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol is C[C@@H](SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)[C@](O)(CO)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol?
The InChIKey is BBLWCKSMWKKNFW-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H24F2O6S2/c1-14(20(25,12-24)18-8-5-16(22)11-19(18)23)30-13-21(28-9-10-29-21)15-3-6-17(7-4-15)31(2,26)27/h3-8,11,14,24-25H,9-10,12-13H2,1-2H3/t14-,20-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol has a molecular weight of 474.55 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[[2-(4-methylsulfonylphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]butane-1,2-diol is sourced from PubChem (CID 139706499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).