methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate

C19H22O4S2 — CID 56951132

IUPACmethyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
SMILESCOC(=O)[C@@](C)(CCc1ccc(Sc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22O4S2/c1-19(18(20)23-2,25(3,21)22)14-13-15-9-11-17(12-10-15)24-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/t19-/m1/s1
InChIKeyHQUVOOGVFDIDOJ-LJQANCHMSA-N
MW378.52 g/mol
LogP3.75
Rot. Bonds7

About methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate

methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate (PubChem CID 56951132) has the molecular formula C19H22O4S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
PubChem CID56951132
Molecular FormulaC19H22O4S2
Molecular Weight378.52 g/mol
Exact Mass378.10
IUPAC Namemethyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
SMILESCOC(=O)[C@@](C)(CCc1ccc(Sc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22O4S2/c1-19(18(20)23-2,25(3,21)22)14-13-15-9-11-17(12-10-15)24-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/t19-/m1/s1
InChIKeyHQUVOOGVFDIDOJ-LJQANCHMSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
CID 118659596
methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 130207835
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 160707792
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767
methyl 2-nitro-2-phenylsulfanylpropanoate
CID 102232741
benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
CID 67248879
3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
CID 122450310
4-[4-[(2-ethylphenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663429
1-(2-bromoethyl)-4-phenylsulfanylbenzene
CID 174361332
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one
CID 121480280

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate?
The IUPAC name of methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate (CID 56951132) is methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate.
What is the SMILES notation for methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate?
The canonical SMILES for methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate is COC(=O)[C@@](C)(CCc1ccc(Sc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate?
The InChIKey is HQUVOOGVFDIDOJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22O4S2/c1-19(18(20)23-2,25(3,21)22)14-13-15-9-11-17(12-10-15)24-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate?
methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate has a molecular weight of 378.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate is sourced from PubChem (CID 56951132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).