(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate

C16H18O4S — CID 134282031

IUPAC(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(CO)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-21(18,19)20-15(12-17)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-17H,12H2,1H3
InChIKeyNCLXKPFHLXKRGN-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.16
Rot. Bonds6

About (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate

(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate (PubChem CID 134282031) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate
PubChem CID134282031
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate
SMILESCS(=O)(=O)OC(CO)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-21(18,19)20-15(12-17)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-17H,12H2,1H3
InChIKeyNCLXKPFHLXKRGN-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
(2-amino-2-oxo-1-phenylethyl) methanesulfonate
CID 57276683
2-chloro-3,3-diphenylpropan-1-ol
CID 57151850
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
(1-amino-1-oxo-4-phenyloctan-3-yl) methanesulfonate
CID 57236397
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
[3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate
CID 137215872
dibenzyl 2-[(1S)-1-methylsulfonyloxybutyl]propanedioate
CID 86606020
5-methylsulfonyl-2-phenylpentan-1-ol
CID 66058366
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate?
The IUPAC name of (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate (CID 134282031) is (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate.
What is the SMILES notation for (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate?
The canonical SMILES for (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate is CS(=O)(=O)OC(CO)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate?
The InChIKey is NCLXKPFHLXKRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-21(18,19)20-15(12-17)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-17H,12H2,1H3.
What are the key properties of (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate?
(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate has a molecular weight of 306.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate is sourced from PubChem (CID 134282031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).