3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid

C72H134O7P2S — CID 139705541

IUPAC3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccc2c(S(=O)(=O)O)cc(C(=O)OP(CCCC)(CCCC)(CCCC)CCCCCCCCCCCCCCCCCC)cc2c1
InChIInChI=1S/C72H134O7P2S/c1-9-17-25-27-29-31-33-35-37-39-41-43-45-47-49-51-61-80(55-19-11-3,56-20-12-4,57-21-13-5)78-71(73)66-53-54-69-67(63-66)64-68(65-70(69)82(75,76)77)72(74)79-81(58-22-14-6,59-23-15-7,60-24-16-8)62-52-50-48-46-44-42-40-38-36-34-32-30-28-26-18-10-2/h53-54,63-65H,9-52,55-62H2,1-8H3,(H,75,76,77)
InChIKeyAZKRPWXXMVQIKG-UHFFFAOYSA-N
MW1205.87 g/mol
LogP24.66
Rot. Bonds57

About 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid

3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid (PubChem CID 139705541) has the molecular formula C72H134O7P2S and a molecular weight of 1205.87 g/mol. Its IUPAC name is 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid
PubChem CID139705541
Molecular FormulaC72H134O7P2S
Molecular Weight1205.87 g/mol
Exact Mass1204.93
IUPAC Name3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccc2c(S(=O)(=O)O)cc(C(=O)OP(CCCC)(CCCC)(CCCC)CCCCCCCCCCCCCCCCCC)cc2c1
InChIInChI=1S/C72H134O7P2S/c1-9-17-25-27-29-31-33-35-37-39-41-43-45-47-49-51-61-80(55-19-11-3,56-20-12-4,57-21-13-5)78-71(73)66-53-54-69-67(63-66)64-68(65-70(69)82(75,76)77)72(74)79-81(58-22-14-6,59-23-15-7,60-24-16-8)62-52-50-48-46-44-42-40-38-36-34-32-30-28-26-18-10-2/h53-54,63-65H,9-52,55-62H2,1-8H3,(H,75,76,77)
InChIKeyAZKRPWXXMVQIKG-UHFFFAOYSA-N
XLogP24.66
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.87
LogP ≤ 524.66
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-sulfonaphthalene-2,7-dicarboxylate;bis(tributyl(hexadecyl)phosphanium)
CID 158662473
phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
CID 159435342
4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
CID 139912050
CID 87698149
CID 87698149
[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate
CID 141437338
4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid
CID 155760375
8-undecanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178866
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
3,6,8-Trisulfo-1-pyrenyl Ester Dodecanoic Acid Trisodium Salt
CID 131866207
8-hexanoyloxypyrene-1,3,6-trisulfonic acid
CID 169178861
4-sulfonatonaphthalene-2,7-dicarboxylate;tris(tributyl(hexadecyl)phosphanium)
CID 160589636
(tetrabutyl-λ5-phosphanyl) 2-hydroxybenzoate
CID 66763828

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid (CID 139705541) is 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid is CCCCCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccc2c(S(=O)(=O)O)cc(C(=O)OP(CCCC)(CCCC)(CCCC)CCCCCCCCCCCCCCCCCC)cc2c1.
What is the InChIKey of 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid?
The InChIKey is AZKRPWXXMVQIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H134O7P2S/c1-9-17-25-27-29-31-33-35-37-39-41-43-45-47-49-51-61-80(55-19-11-3,56-20-12-4,57-21-13-5)78-71(73)66-53-54-69-67(63-66)64-68(65-70(69)82(75,76)77)72(74)79-81(58-22-14-6,59-23-15-7,60-24-16-8)62-52-50-48-46-44-42-40-38-36-34-32-30-28-26-18-10-2/h53-54,63-65H,9-52,55-62H2,1-8H3,(H,75,76,77).
What are the key properties of 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid?
3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid has a molecular weight of 1205.87 g/mol, XLogP of 24.66, 57 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 139705541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).