[(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate

C18H23O6PS — CID 10046409

IUPAC[(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate
SMILESC[C@](O)(CP(=O)(c1ccccc1)c1ccccc1)[C@@H](O)COS(C)(=O)=O
InChIInChI=1S/C18H23O6PS/c1-18(20,17(19)13-24-26(2,22)23)14-25(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19-20H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyTUAJIKSYCYCJNQ-ROUUACIJSA-N
MW398.42 g/mol
LogP1.09
Rot. Bonds8

About [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate

[(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate (PubChem CID 10046409) has the molecular formula C18H23O6PS and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate
PubChem CID10046409
Molecular FormulaC18H23O6PS
Molecular Weight398.42 g/mol
Exact Mass398.10
IUPAC Name[(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate
SMILESC[C@](O)(CP(=O)(c1ccccc1)c1ccccc1)[C@@H](O)COS(C)(=O)=O
InChIInChI=1S/C18H23O6PS/c1-18(20,17(19)13-24-26(2,22)23)14-25(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19-20H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyTUAJIKSYCYCJNQ-ROUUACIJSA-N
XLogP1.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-diphenylphosphoryl-4-(4-hydroxyphenyl)sulfanyl-2-methylbutane-2,3-diol
CID 10342529
(2S,3R)-1-diphenylphosphoryl-3-phenylbutane-2,3-diol
CID 10522910
[(2-diethylphosphoryl-2-methylpropyl)-phenylphosphoryl]benzene
CID 1378145
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate
CID 23290257
[2-methyl-2-(methylsulfonyloxymethyl)-3-[(triphenyl-lambda5-phosphanylidene)amino]propyl] methanesulfonate
CID 10324863
[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl] methanesulfonate
CID 87403011
(2-benzyl-3-hydroxypropyl) methanesulfonate
CID 22447796
1-diphenylphosphoryl-3,3-dimethylbutan-2-one
CID 2752007
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
N-(2-diphenylphosphorylethyl)-2-methylpropan-2-amine
CID 15502817
2,2-dimethylpropoxy(phenyl)phosphinic acid
CID 54533084

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate?
The IUPAC name of [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate (CID 10046409) is [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate?
The canonical SMILES for [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate is C[C@](O)(CP(=O)(c1ccccc1)c1ccccc1)[C@@H](O)COS(C)(=O)=O.
What is the InChIKey of [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate?
The InChIKey is TUAJIKSYCYCJNQ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H23O6PS/c1-18(20,17(19)13-24-26(2,22)23)14-25(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19-20H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate?
[(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate has a molecular weight of 398.42 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 10046409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).