2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)

C74H147O7P3S — CID 162147888

IUPAC2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)
SMILESCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(C(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/3C22H48P.C8H6O7S/c3*1-5-9-13-14-15-16-17-18-22-23(19-10-6-2,20-11-7-3)21-12-8-4;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h3*5-22H2,1-4H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q3*+1;/p-3
InChIKeyZKUQSNTUEXLSMQ-UHFFFAOYSA-K
MW1273.97 g/mol
LogP22.95
Rot. Bonds57

About 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)

2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium) (PubChem CID 162147888) has the molecular formula C74H147O7P3S and a molecular weight of 1273.97 g/mol. Its IUPAC name is 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium).

Molecular Properties

Compound Name2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)
PubChem CID162147888
Molecular FormulaC74H147O7P3S
Molecular Weight1273.97 g/mol
Exact Mass1273.01
IUPAC Name2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)
SMILESCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(C(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/3C22H48P.C8H6O7S/c3*1-5-9-13-14-15-16-17-18-22-23(19-10-6-2,20-11-7-3)21-12-8-4;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h3*5-22H2,1-4H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q3*+1;/p-3
InChIKeyZKUQSNTUEXLSMQ-UHFFFAOYSA-K
XLogP22.95
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds57
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.97
LogP ≤ 522.95
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_2', 'substructure': 'N/A'}

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Related Compounds

4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
CID 160589636
4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
CID 158662473
disodium;2-hexadecylterephthalate
CID 101326237
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698532
4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
CID 161094163
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
2-(2-carboxyphenyl)sulfonylbenzoic acid;tributyl(hexadecyl)phosphanium
CID 67856242
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491

Frequently Asked Questions

What is the IUPAC name of 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)?
The IUPAC name of 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium) (CID 162147888) is 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium).
What is the SMILES notation for 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)?
The canonical SMILES for 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium) is CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=C([O-])c1ccc(C(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)?
The InChIKey is ZKUQSNTUEXLSMQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C22H48P.C8H6O7S/c3*1-5-9-13-14-15-16-17-18-22-23(19-10-6-2,20-11-7-3)21-12-8-4;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h3*5-22H2,1-4H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q3*+1;/p-3.
What are the key properties of 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium)?
2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium) has a molecular weight of 1273.97 g/mol, XLogP of 22.95, 57 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonatoterephthalate;tris(tributyl(decyl)phosphanium) is sourced from PubChem (CID 162147888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).