[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C17H27O8PS — CID 102120992

IUPAC[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(OCC)[C@H]1OC(C)(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27O8PS/c1-6-21-26(18,22-7-2)16-15(24-17(4,5)25-16)12-23-27(19,20)14-10-8-13(3)9-11-14/h8-11,15-16H,6-7,12H2,1-5H3/t15-,16-/m1/s1
InChIKeyULRZFQWFNCZBDP-HZPDHXFCSA-N
MW422.44 g/mol
LogP3.44
Rot. Bonds9

About [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 102120992) has the molecular formula C17H27O8PS and a molecular weight of 422.44 g/mol. Its IUPAC name is [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID102120992
Molecular FormulaC17H27O8PS
Molecular Weight422.44 g/mol
Exact Mass422.12
IUPAC Name[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(OCC)[C@H]1OC(C)(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27O8PS/c1-6-21-26(18,22-7-2)16-15(24-17(4,5)25-16)12-23-27(19,20)14-10-8-13(3)9-11-14/h8-11,15-16H,6-7,12H2,1-5H3/t15-,16-/m1/s1
InChIKeyULRZFQWFNCZBDP-HZPDHXFCSA-N
XLogP3.44
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
ethyl (Z)-5-[(4S,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]pent-4-enoate
CID 11144094
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(3aR,5S,6S,6aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 129437979

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 102120992) is [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is CCOP(=O)(OCC)[C@H]1OC(C)(C)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ULRZFQWFNCZBDP-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27O8PS/c1-6-21-26(18,22-7-2)16-15(24-17(4,5)25-16)12-23-27(19,20)14-10-8-13(3)9-11-14/h8-11,15-16H,6-7,12H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 422.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-diethoxyphosphoryl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102120992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).