5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid

C36H33O12PS3 — CID 102442046

IUPAC5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
SMILESCCOc1ccc2cc(S(=O)(=O)O)ccc2c1P(c1c(OCC)ccc2cc(S(=O)(=O)O)ccc12)c1c(OCC)ccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C36H33O12PS3/c1-4-46-31-16-7-22-19-25(50(37,38)39)10-13-28(22)34(31)49(35-29-14-11-26(51(40,41)42)20-23(29)8-17-32(35)47-5-2)36-30-15-12-27(52(43,44)45)21-24(30)9-18-33(36)48-6-3/h7-21H,4-6H2,1-3H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKeyAYDNLMZJJAVWTD-UHFFFAOYSA-N
MW784.82 g/mol
LogP5.84
Rot. Bonds12

About 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid

5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid (PubChem CID 102442046) has the molecular formula C36H33O12PS3 and a molecular weight of 784.82 g/mol. Its IUPAC name is 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
PubChem CID102442046
Molecular FormulaC36H33O12PS3
Molecular Weight784.82 g/mol
Exact Mass784.09
IUPAC Name5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
SMILESCCOc1ccc2cc(S(=O)(=O)O)ccc2c1P(c1c(OCC)ccc2cc(S(=O)(=O)O)ccc12)c1c(OCC)ccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C36H33O12PS3/c1-4-46-31-16-7-22-19-25(50(37,38)39)10-13-28(22)34(31)49(35-29-14-11-26(51(40,41)42)20-23(29)8-17-32(35)47-5-2)36-30-15-12-27(52(43,44)45)21-24(30)9-18-33(36)48-6-3/h7-21H,4-6H2,1-3H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKeyAYDNLMZJJAVWTD-UHFFFAOYSA-N
XLogP5.84
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.82
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid?
The IUPAC name of 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid (CID 102442046) is 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid?
The canonical SMILES for 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid is CCOc1ccc2cc(S(=O)(=O)O)ccc2c1P(c1c(OCC)ccc2cc(S(=O)(=O)O)ccc12)c1c(OCC)ccc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid?
The InChIKey is AYDNLMZJJAVWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33O12PS3/c1-4-46-31-16-7-22-19-25(50(37,38)39)10-13-28(22)34(31)49(35-29-14-11-26(51(40,41)42)20-23(29)8-17-32(35)47-5-2)36-30-15-12-27(52(43,44)45)21-24(30)9-18-33(36)48-6-3/h7-21H,4-6H2,1-3H3,(H,37,38,39)(H,40,41,42)(H,43,44,45).
What are the key properties of 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid?
5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid has a molecular weight of 784.82 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 102442046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).