[(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate

C18H26O6S — CID 159812642

IUPAC[(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H](COCc1ccccc1)COS(=O)(=O)C1CC1
InChIInChI=1S/C18H26O6S/c1-18(2,3)17(19)24-15(13-23-25(20,21)16-9-10-16)12-22-11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyNLFLRLGGJIRHDQ-HNNXBMFYSA-N
MW370.47 g/mol
LogP2.67
Rot. Bonds9

About [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate

[(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 159812642) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate
PubChem CID159812642
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name[(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H](COCc1ccccc1)COS(=O)(=O)C1CC1
InChIInChI=1S/C18H26O6S/c1-18(2,3)17(19)24-15(13-23-25(20,21)16-9-10-16)12-22-11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyNLFLRLGGJIRHDQ-HNNXBMFYSA-N
XLogP2.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate
CID 158379615
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
CID 134847009
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
CID 142227491
[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate
CID 172759732
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
CID 18647593
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate (CID 159812642) is [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H](COCc1ccccc1)COS(=O)(=O)C1CC1.
What is the InChIKey of [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is NLFLRLGGJIRHDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26O6S/c1-18(2,3)17(19)24-15(13-23-25(20,21)16-9-10-16)12-22-11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate?
[(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 370.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyclopropylsulfonyloxy-3-phenylmethoxypropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 159812642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).