chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury

C13H16ClFHgO2S — CID 134880965

IUPACchloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
SMILESCc1ccc(S(=O)C[C@H]2O[C@@H](C[Hg]Cl)C[C@H]2F)cc1
InChIInChI=1S/C13H16FO2S.ClH.Hg/c1-9-3-5-11(6-4-9)17(15)8-13-12(14)7-10(2)16-13;;/h3-6,10,12-13H,2,7-8H2,1H3;1H;/q;;+1/p-1/t10-,12+,13+,17?;;/m0../s1
InChIKeyDYQKPGIRBSOORA-IPCDCHESSA-M
MW491.38 g/mol
LogP3.25
Rot. Bonds5

About chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury

chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury (PubChem CID 134880965) has the molecular formula C13H16ClFHgO2S and a molecular weight of 491.38 g/mol. Its IUPAC name is chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury.

Molecular Properties

Compound Namechloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
PubChem CID134880965
Molecular FormulaC13H16ClFHgO2S
Molecular Weight491.38 g/mol
Exact Mass492.02
IUPAC Namechloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
SMILESCc1ccc(S(=O)C[C@H]2O[C@@H](C[Hg]Cl)C[C@H]2F)cc1
InChIInChI=1S/C13H16FO2S.ClH.Hg/c1-9-3-5-11(6-4-9)17(15)8-13-12(14)7-10(2)16-13;;/h3-6,10,12-13H,2,7-8H2,1H3;1H;/q;;+1/p-1/t10-,12+,13+,17?;;/m0../s1
InChIKeyDYQKPGIRBSOORA-IPCDCHESSA-M
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury with MolForge

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Related Compounds

Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870
Ctk3H9773
CID 10657326
(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11779969
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105
(2R)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13899495
1-[(E)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190135

Frequently Asked Questions

What is the IUPAC name of chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury?
The IUPAC name of chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury (CID 134880965) is chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury.
What is the SMILES notation for chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury?
The canonical SMILES for chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury is Cc1ccc(S(=O)C[C@H]2O[C@@H](C[Hg]Cl)C[C@H]2F)cc1.
What is the InChIKey of chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury?
The InChIKey is DYQKPGIRBSOORA-IPCDCHESSA-M. The full InChI is InChI=1S/C13H16FO2S.ClH.Hg/c1-9-3-5-11(6-4-9)17(15)8-13-12(14)7-10(2)16-13;;/h3-6,10,12-13H,2,7-8H2,1H3;1H;/q;;+1/p-1/t10-,12+,13+,17?;;/m0../s1.
What are the key properties of chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury?
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury has a molecular weight of 491.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury is sourced from PubChem (CID 134880965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).