3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium

C14H21O7PS — CID 22366904

IUPAC3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
SMILESCCCC[PH3+].COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H10O7S.C4H11P/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;1-2-3-4-5/h3-5H,1-2H3,(H,13,14,15);2-5H2,1H3
InChIKeyVTTQPKNLLZXKNL-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.56
Rot. Bonds5

About 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium

3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium (PubChem CID 22366904) has the molecular formula C14H21O7PS and a molecular weight of 364.36 g/mol. Its IUPAC name is 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium.

Molecular Properties

Compound Name3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
PubChem CID22366904
Molecular FormulaC14H21O7PS
Molecular Weight364.36 g/mol
Exact Mass364.07
IUPAC Name3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
SMILESCCCC[PH3+].COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H10O7S.C4H11P/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;1-2-3-4-5/h3-5H,1-2H3,(H,13,14,15);2-5H2,1H3
InChIKeyVTTQPKNLLZXKNL-UHFFFAOYSA-N
XLogP1.56
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
CID 22263401
4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
CID 87720493
3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
CID 59655655
sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
CID 162339250
sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
CID 87720985
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium?
The IUPAC name of 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium (CID 22366904) is 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium.
What is the SMILES notation for 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium?
The canonical SMILES for 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium is CCCC[PH3+].COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium?
The InChIKey is VTTQPKNLLZXKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.C4H11P/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;1-2-3-4-5/h3-5H,1-2H3,(H,13,14,15);2-5H2,1H3.
What are the key properties of 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium?
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium has a molecular weight of 364.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium is sourced from PubChem (CID 22366904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).