4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)

C46H80O4P2S — CID 161094163

IUPAC4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
SMILESCCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(Sc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/2C16H36P.C14H10O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h2*5-16H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2
InChIKeyUHOOKHQAVCYRDC-UHFFFAOYSA-L
MW791.16 g/mol
LogP12.97
Rot. Bonds28

About 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)

4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium) (PubChem CID 161094163) has the molecular formula C46H80O4P2S and a molecular weight of 791.16 g/mol. Its IUPAC name is 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium).

Molecular Properties

Compound Name4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
PubChem CID161094163
Molecular FormulaC46H80O4P2S
Molecular Weight791.16 g/mol
Exact Mass790.53
IUPAC Name4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
SMILESCCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(Sc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/2C16H36P.C14H10O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h2*5-16H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2
InChIKeyUHOOKHQAVCYRDC-UHFFFAOYSA-L
XLogP12.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.16
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydrogen carbonate;bis(tetrabutylphosphanium)
CID 139200490
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CID 101297352
CID 101297352
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
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CID 150765357
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4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
CID 160589636
4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
CID 158662473
sodium 4-decylbenzoate
CID 68743346
zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate
CID 18948119
4-hexadeca-1,3-diynylbenzoate
CID 102596617

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)?
The IUPAC name of 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium) (CID 161094163) is 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium).
What is the SMILES notation for 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)?
The canonical SMILES for 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium) is CCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(Sc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)?
The InChIKey is UHOOKHQAVCYRDC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36P.C14H10O4S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h2*5-16H2,1-4H3;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2.
What are the key properties of 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)?
4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium) has a molecular weight of 791.16 g/mol, XLogP of 12.97, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium) is sourced from PubChem (CID 161094163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).