4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium

C32H49O8PS — CID 87720493

IUPAC4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.COC(=O)c1cc(Oc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)OC)c1
InChIInChI=1S/C16H14O8S.C16H36P/c1-22-15(17)10-7-11(16(18)23-2)9-13(8-10)24-12-3-5-14(6-4-12)25(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-9H,1-2H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1
InChIKeyCQSUYUCESCHXJD-UHFFFAOYSA-M
MW624.78 g/mol
LogP8.16
Rot. Bonds17

About 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium

4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium (PubChem CID 87720493) has the molecular formula C32H49O8PS and a molecular weight of 624.78 g/mol. Its IUPAC name is 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium.

Molecular Properties

Compound Name4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
PubChem CID87720493
Molecular FormulaC32H49O8PS
Molecular Weight624.78 g/mol
Exact Mass624.29
IUPAC Name4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.COC(=O)c1cc(Oc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)OC)c1
InChIInChI=1S/C16H14O8S.C16H36P/c1-22-15(17)10-7-11(16(18)23-2)9-13(8-10)24-12-3-5-14(6-4-12)25(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-9H,1-2H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1
InChIKeyCQSUYUCESCHXJD-UHFFFAOYSA-M
XLogP8.16
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
dimethyl 5-[4-(tetrabutyl-λ5-phosphanyl)oxysulfonylphenoxy]benzene-1,3-dicarboxylate
CID 87720495
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
CID 87592995
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
CID 22263401
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium?
The IUPAC name of 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium (CID 87720493) is 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium.
What is the SMILES notation for 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium?
The canonical SMILES for 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.COC(=O)c1cc(Oc2ccc(S(=O)(=O)[O-])cc2)cc(C(=O)OC)c1.
What is the InChIKey of 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium?
The InChIKey is CQSUYUCESCHXJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O8S.C16H36P/c1-22-15(17)10-7-11(16(18)23-2)9-13(8-10)24-12-3-5-14(6-4-12)25(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-9H,1-2H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1.
What are the key properties of 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium?
4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium has a molecular weight of 624.78 g/mol, XLogP of 8.16, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium is sourced from PubChem (CID 87720493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).