benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid

C29H44O7PS+ — CID 87592995

IUPACbenzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccccc1.COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1
InChIInChI=1S/C19H34P.C10H10O7S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h10-14H,4-9,15-18H2,1-3H3;3-5H,1-2H3,(H,13,14,15)/q+1;
InChIKeyYSABSOUZBCDJCR-UHFFFAOYSA-N
MW567.71 g/mol
LogP7.11
Rot. Bonds14

About benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid

benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid (PubChem CID 87592995) has the molecular formula C29H44O7PS+ and a molecular weight of 567.71 g/mol. Its IUPAC name is benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Namebenzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
PubChem CID87592995
Molecular FormulaC29H44O7PS+
Molecular Weight567.71 g/mol
Exact Mass567.25
IUPAC Namebenzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccccc1.COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1
InChIInChI=1S/C19H34P.C10H10O7S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h10-14H,4-9,15-18H2,1-3H3;3-5H,1-2H3,(H,13,14,15)/q+1;
InChIKeyYSABSOUZBCDJCR-UHFFFAOYSA-N
XLogP7.11
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid
CID 175175785
4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
CID 87720493
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173206489
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999
methyl benzoate;pentane
CID 142510193
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
CID 87593722
methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224
2-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxyethyl-triphenylphosphanium
CID 87432761
dibenzyl(dipentyl)phosphanium chloride
CID 69306220

Frequently Asked Questions

What is the IUPAC name of benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid?
The IUPAC name of benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid (CID 87592995) is benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid is CCCC[P+](CCCC)(CCCC)Cc1ccccc1.COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1.
What is the InChIKey of benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid?
The InChIKey is YSABSOUZBCDJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34P.C10H10O7S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h10-14H,4-9,15-18H2,1-3H3;3-5H,1-2H3,(H,13,14,15)/q+1;.
What are the key properties of benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid?
benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid has a molecular weight of 567.71 g/mol, XLogP of 7.11, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 87592995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).