(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate

C18H29O7PS — CID 172847103

IUPAC(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
SMILESCCCCOP(=O)(OCCCC)C(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H29O7PS/c1-5-7-13-23-26(20,24-14-8-6-2)18(19)16(4)25-27(21,22)17-11-9-15(3)10-12-17/h9-12,16H,5-8,13-14H2,1-4H3
InChIKeyXOLCJTNUQOMPJX-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.44
Rot. Bonds13

About (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate

(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate (PubChem CID 172847103) has the molecular formula C18H29O7PS and a molecular weight of 420.46 g/mol. Its IUPAC name is (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
PubChem CID172847103
Molecular FormulaC18H29O7PS
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
SMILESCCCCOP(=O)(OCCCC)C(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H29O7PS/c1-5-7-13-23-26(20,24-14-8-6-2)18(19)16(4)25-27(21,22)17-11-9-15(3)10-12-17/h9-12,16H,5-8,13-14H2,1-4H3
InChIKeyXOLCJTNUQOMPJX-UHFFFAOYSA-N
XLogP4.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride
CID 160649722
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597

Frequently Asked Questions

What is the IUPAC name of (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate (CID 172847103) is (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate is CCCCOP(=O)(OCCCC)C(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is XOLCJTNUQOMPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O7PS/c1-5-7-13-23-26(20,24-14-8-6-2)18(19)16(4)25-27(21,22)17-11-9-15(3)10-12-17/h9-12,16H,5-8,13-14H2,1-4H3.
What are the key properties of (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate?
(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 420.46 g/mol, XLogP of 4.44, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 172847103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).