phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate

C40H67O7PS — CID 159435342

IUPACphosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
SMILESCCCCC(CCCC)(CCCC)CCCCCCCCCCCCCCCOC(=O)c1cc(S(=O)(=O)O)c2ccc(C(=O)[O-])cc2c1.[PH4+]
InChIInChI=1S/C40H64O7S.H3P/c1-4-7-25-40(26-8-5-2,27-9-6-3)28-21-19-17-15-13-11-10-12-14-16-18-20-22-29-47-39(43)35-31-34-30-33(38(41)42)23-24-36(34)37(32-35)48(44,45)46;/h23-24,30-32H,4-22,25-29H2,1-3H3,(H,41,42)(H,44,45,46);1H3
InChIKeyLRMWLRTXQYVKMZ-UHFFFAOYSA-N
MW723.01 g/mol
LogP10.42
Rot. Bonds28

About phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate

phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate (PubChem CID 159435342) has the molecular formula C40H67O7PS and a molecular weight of 723.01 g/mol. Its IUPAC name is phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate.

Molecular Properties

Compound Namephosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
PubChem CID159435342
Molecular FormulaC40H67O7PS
Molecular Weight723.01 g/mol
Exact Mass722.43
IUPAC Namephosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
SMILESCCCCC(CCCC)(CCCC)CCCCCCCCCCCCCCCOC(=O)c1cc(S(=O)(=O)O)c2ccc(C(=O)[O-])cc2c1.[PH4+]
InChIInChI=1S/C40H64O7S.H3P/c1-4-7-25-40(26-8-5-2,27-9-6-3)28-21-19-17-15-13-11-10-12-14-16-18-20-22-29-47-39(43)35-31-34-30-33(38(41)42)23-24-36(34)37(32-35)48(44,45)46;/h23-24,30-32H,4-22,25-29H2,1-3H3,(H,41,42)(H,44,45,46);1H3
InChIKeyLRMWLRTXQYVKMZ-UHFFFAOYSA-N
XLogP10.42
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
CID 158719452
4-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
CID 158662473
3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid
CID 139705541
CID 87698149
CID 87698149
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
tridecyl 4-tert-butylbenzoate
CID 91724016

Frequently Asked Questions

What is the IUPAC name of phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate?
The IUPAC name of phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate (CID 159435342) is phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate.
What is the SMILES notation for phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate?
The canonical SMILES for phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate is CCCCC(CCCC)(CCCC)CCCCCCCCCCCCCCCOC(=O)c1cc(S(=O)(=O)O)c2ccc(C(=O)[O-])cc2c1.[PH4+].
What is the InChIKey of phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate?
The InChIKey is LRMWLRTXQYVKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O7S.H3P/c1-4-7-25-40(26-8-5-2,27-9-6-3)28-21-19-17-15-13-11-10-12-14-16-18-20-22-29-47-39(43)35-31-34-30-33(38(41)42)23-24-36(34)37(32-35)48(44,45)46;/h23-24,30-32H,4-22,25-29H2,1-3H3,(H,41,42)(H,44,45,46);1H3.
What are the key properties of phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate?
phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate has a molecular weight of 723.01 g/mol, XLogP of 10.42, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate is sourced from PubChem (CID 159435342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).