[(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate

C16H24O4S — CID 97025203

IUPAC[(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate
SMILESCC[C@H](OC(=O)[C@H](C)S(C)(=O)=O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-6-14(20-15(17)12(2)21(5,18)19)16(3,4)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3/t12-,14-/m0/s1
InChIKeyLXPFAIDFTCCPNJ-JSGCOSHPSA-N
MW312.43 g/mol
LogP2.72
Rot. Bonds6

About [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate

[(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate (PubChem CID 97025203) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate.

Molecular Properties

Compound Name[(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate
PubChem CID97025203
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name[(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate
SMILESCC[C@H](OC(=O)[C@H](C)S(C)(=O)=O)C(C)(C)c1ccccc1
InChIInChI=1S/C16H24O4S/c1-6-14(20-15(17)12(2)21(5,18)19)16(3,4)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3/t12-,14-/m0/s1
InChIKeyLXPFAIDFTCCPNJ-JSGCOSHPSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-methyl-2-phenylpentanoic acid
CID 175507222
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
(3-methoxy-2,5,6-trimethyl-6-phenylheptan-2-yl)benzene
CID 175269068
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
(3-ethoxy-2-phenylpentan-2-yl) hydrogen carbonate
CID 90300567
ethyl (2S)-2-methylsulfonylpropanoate
CID 93493008
2,3-dimethylbutan-2-ylbenzene;ethane;2-methylbutane
CID 142581096
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
4-methyl-1-methylsulfonyl-4-phenylpentan-3-ol
CID 55180745
3-amino-N-(2-methyl-2-phenylpentan-3-yl)butanamide;hydrochloride
CID 119801288
3-amino-2-methyl-N-(2-methyl-2-phenylpentan-3-yl)butanamide;hydrochloride
CID 120501519

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate?
The IUPAC name of [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate (CID 97025203) is [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate.
What is the SMILES notation for [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate?
The canonical SMILES for [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate is CC[C@H](OC(=O)[C@H](C)S(C)(=O)=O)C(C)(C)c1ccccc1.
What is the InChIKey of [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate?
The InChIKey is LXPFAIDFTCCPNJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H24O4S/c1-6-14(20-15(17)12(2)21(5,18)19)16(3,4)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3/t12-,14-/m0/s1.
What are the key properties of [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate?
[(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate has a molecular weight of 312.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methyl-2-phenylpentan-3-yl] (2S)-2-methylsulfonylpropanoate is sourced from PubChem (CID 97025203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).