[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate

C16H27O8PS — CID 166556148

IUPAC[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCCOP(=O)(COCCC(O)COS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H27O8PS/c1-4-22-25(18,23-5-2)13-21-11-10-15(17)12-24-26(19,20)16-8-6-14(3)7-9-16/h6-9,15,17H,4-5,10-13H2,1-3H3
InChIKeySMVDDSGKQADWLI-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.69
Rot. Bonds13

About [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate

[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate (PubChem CID 166556148) has the molecular formula C16H27O8PS and a molecular weight of 410.43 g/mol. Its IUPAC name is [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate
PubChem CID166556148
Molecular FormulaC16H27O8PS
Molecular Weight410.43 g/mol
Exact Mass410.12
IUPAC Name[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCCOP(=O)(COCCC(O)COS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C16H27O8PS/c1-4-22-25(18,23-5-2)13-21-11-10-15(17)12-24-26(19,20)16-8-6-14(3)7-9-16/h6-9,15,17H,4-5,10-13H2,1-3H3
InChIKeySMVDDSGKQADWLI-UHFFFAOYSA-N
XLogP2.69
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 138597163
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate
CID 154191655
3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate
CID 162052889
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945

Frequently Asked Questions

What is the IUPAC name of [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate (CID 166556148) is [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate is CCOP(=O)(COCCC(O)COS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate?
The InChIKey is SMVDDSGKQADWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O8PS/c1-4-22-25(18,23-5-2)13-21-11-10-15(17)12-24-26(19,20)16-8-6-14(3)7-9-16/h6-9,15,17H,4-5,10-13H2,1-3H3.
What are the key properties of [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate?
[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate has a molecular weight of 410.43 g/mol, XLogP of 2.69, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 166556148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).