[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate

C16H18O4S — CID 166174406

IUPAC[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
SMILESC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-16(12-17,14-8-4-2-5-9-14)13-20-21(18,19)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3/t16-/m1/s1
InChIKeyRLGJPLHXZADFGK-MRXNPFEDSA-N
MW306.38 g/mol
LogP2.34
Rot. Bonds6

About [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate

[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate (PubChem CID 166174406) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
PubChem CID166174406
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
SMILESC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-16(12-17,14-8-4-2-5-9-14)13-20-21(18,19)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3/t16-/m1/s1
InChIKeyRLGJPLHXZADFGK-MRXNPFEDSA-N
XLogP2.34
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 ≤ 52.34
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

Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
[(2R)-2-(hydroxymethyl)-2-phenylpent-4-ynyl] benzenesulfonate
CID 166174400
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
CID 155012618
[4-(benzenesulfonyl)-2,2-bis(benzenesulfonyloxymethyl)pent-4-enyl] benzenesulfonate
CID 89088812
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
[(2S)-3-hydroxy-2-methyl-2-phenylpropyl] furan-2-carboxylate
CID 11402713
[2,2-dimethyl-3-oxo-4-(1H-pyrrol-2-yl)butyl] benzenesulfonate
CID 88759767
[1,3-bis(benzenesulfonyloxy)-2-[methoxyimino(oxido)azaniumyl]propan-2-yl]-methoxyimino-oxidoazanium
CID 73325679
trimethylsilylmethyl benzenesulfonate
CID 23238373
cerium;prop-2-enyl benzenesulfonate
CID 174496226
2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate?
The IUPAC name of [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate (CID 166174406) is [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate.
What is the SMILES notation for [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate?
The canonical SMILES for [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate is C[C@@](CO)(COS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate?
The InChIKey is RLGJPLHXZADFGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18O4S/c1-16(12-17,14-8-4-2-5-9-14)13-20-21(18,19)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate?
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate has a molecular weight of 306.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate is sourced from PubChem (CID 166174406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).