(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol

C21H20O5S2 — CID 101238373

IUPAC(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
SMILESO=S(=O)(c1ccccc1)C([C@H](CO)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O5S2/c22-16-20(17-10-4-1-5-11-17)21(27(23,24)18-12-6-2-7-13-18)28(25,26)19-14-8-3-9-15-19/h1-15,20-22H,16H2/t20-/m1/s1
InChIKeyWKXLHCIKHJKXPS-HXUWFJFHSA-N
MW416.52 g/mol
LogP3.04
Rot. Bonds7

About (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol

(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol (PubChem CID 101238373) has the molecular formula C21H20O5S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
PubChem CID101238373
Molecular FormulaC21H20O5S2
Molecular Weight416.52 g/mol
Exact Mass416.08
IUPAC Name(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
SMILESO=S(=O)(c1ccccc1)C([C@H](CO)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O5S2/c22-16-20(17-10-4-1-5-11-17)21(27(23,24)18-12-6-2-7-13-18)28(25,26)19-14-8-3-9-15-19/h1-15,20-22H,16H2/t20-/m1/s1
InChIKeyWKXLHCIKHJKXPS-HXUWFJFHSA-N
XLogP3.04
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzenesulfonyl(phenyl)methanol
CID 174895803
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
CID 132524867
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
(2R,3R)-2,3-diphenylpentane-1,5-diol
CID 102125969
(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol
CID 102028108
4-hydroxy-2-(hydroxymethyl)-3-phenylbutanal
CID 10899506
(2R)-2-(benzenesulfonyl)-2-phenylethanamine
CID 9161755
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile
CID 139256356
(2R,3S)-2-amino-3-bromo-3-phenylpropan-1-ol
CID 10988050
N-[(2S,3S)-1-hydroxy-5-methyl-3-phenylhexan-2-yl]benzenesulfonamide
CID 154511654
2-[[benzenesulfonyl(phenyl)methyl]amino]acetic acid
CID 69392310

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol?
The IUPAC name of (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol (CID 101238373) is (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol.
What is the SMILES notation for (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol?
The canonical SMILES for (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol is O=S(=O)(c1ccccc1)C([C@H](CO)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol?
The InChIKey is WKXLHCIKHJKXPS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20O5S2/c22-16-20(17-10-4-1-5-11-17)21(27(23,24)18-12-6-2-7-13-18)28(25,26)19-14-8-3-9-15-19/h1-15,20-22H,16H2/t20-/m1/s1.
What are the key properties of (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol?
(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol has a molecular weight of 416.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol is sourced from PubChem (CID 101238373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).