[(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate

C17H18O6S — CID 102182708

IUPAC[(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate
SMILESCC(=O)O[C@H]([C@H](O)[C@@H](O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O6S/c1-12(18)23-17(24(21,22)14-10-6-3-7-11-14)16(20)15(19)13-8-4-2-5-9-13/h2-11,15-17,19-20H,1H3/t15-,16+,17-/m0/s1
InChIKeyMGMCBWMCVFJOHI-BBWFWOEESA-N
MW350.39 g/mol
LogP1.44
Rot. Bonds6

About [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate

[(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate (PubChem CID 102182708) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate
PubChem CID102182708
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name[(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate
SMILESCC(=O)O[C@H]([C@H](O)[C@@H](O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O6S/c1-12(18)23-17(24(21,22)14-10-6-3-7-11-14)16(20)15(19)13-8-4-2-5-9-13/h2-11,15-17,19-20H,1H3/t15-,16+,17-/m0/s1
InChIKeyMGMCBWMCVFJOHI-BBWFWOEESA-N
XLogP1.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56659315
(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669659
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(1R,2S)-1-(2-methylsulfonylphenyl)propane-1,2,3-triol
CID 56662779
1-(3-Methylsulfonylphenyl)propane-1,2,3-triol
CID 56666251
(1S,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669660
(1S,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56673169
(1R,2S)-3-methoxy-1-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56673170
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate?
The IUPAC name of [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate (CID 102182708) is [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate.
What is the SMILES notation for [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate?
The canonical SMILES for [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate is CC(=O)O[C@H]([C@H](O)[C@@H](O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate?
The InChIKey is MGMCBWMCVFJOHI-BBWFWOEESA-N. The full InChI is InChI=1S/C17H18O6S/c1-12(18)23-17(24(21,22)14-10-6-3-7-11-14)16(20)15(19)13-8-4-2-5-9-13/h2-11,15-17,19-20H,1H3/t15-,16+,17-/m0/s1.
What are the key properties of [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate?
[(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate has a molecular weight of 350.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-1-(benzenesulfonyl)-2,3-dihydroxy-3-phenylpropyl] acetate is sourced from PubChem (CID 102182708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).