tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate

C38H38Na4O16S4 — CID 102098849

IUPACtetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCS(=O)(=O)[O-])cc3OCCCS(=O)(=O)[O-])c3ccccc23)c(OCCCS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H42O16S4.4Na/c39-55(40,41)21-5-17-51-27-13-15-33(35(25-27)53-19-7-23-57(45,46)47)37-29-9-1-2-10-30(29)38(32-12-4-3-11-31(32)37)34-16-14-28(52-18-6-22-56(42,43)44)26-36(34)54-20-8-24-58(48,49)50;;;;/h1-4,9-16,25-26H,5-8,17-24H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4
InChIKeyGHWZQCUOVYBNKK-UHFFFAOYSA-J
MW970.93 g/mol
LogP-7.40
Rot. Bonds22

About tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate

tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate (PubChem CID 102098849) has the molecular formula C38H38Na4O16S4 and a molecular weight of 970.93 g/mol. Its IUPAC name is tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Nametetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
PubChem CID102098849
Molecular FormulaC38H38Na4O16S4
Molecular Weight970.93 g/mol
Exact Mass970.06
IUPAC Nametetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCS(=O)(=O)[O-])cc3OCCCS(=O)(=O)[O-])c3ccccc23)c(OCCCS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H42O16S4.4Na/c39-55(40,41)21-5-17-51-27-13-15-33(35(25-27)53-19-7-23-57(45,46)47)37-29-9-1-2-10-30(29)38(32-12-4-3-11-31(32)37)34-16-14-28(52-18-6-22-56(42,43)44)26-36(34)54-20-8-24-58(48,49)50;;;;/h1-4,9-16,25-26H,5-8,17-24H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4
InChIKeyGHWZQCUOVYBNKK-UHFFFAOYSA-J
XLogP-7.40
TPSA265.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.93
LogP ≤ 5-7.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?
The IUPAC name of tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate (CID 102098849) is tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate.
What is the SMILES notation for tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?
The canonical SMILES for tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate is O=S(=O)([O-])CCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCS(=O)(=O)[O-])cc3OCCCS(=O)(=O)[O-])c3ccccc23)c(OCCCS(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?
The InChIKey is GHWZQCUOVYBNKK-UHFFFAOYSA-J. The full InChI is InChI=1S/C38H42O16S4.4Na/c39-55(40,41)21-5-17-51-27-13-15-33(35(25-27)53-19-7-23-57(45,46)47)37-29-9-1-2-10-30(29)38(32-12-4-3-11-31(32)37)34-16-14-28(52-18-6-22-56(42,43)44)26-36(34)54-20-8-24-58(48,49)50;;;;/h1-4,9-16,25-26H,5-8,17-24H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate?
tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate has a molecular weight of 970.93 g/mol, XLogP of -7.40, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[4-[10-[2,4-bis(3-sulfonatopropoxy)phenyl]anthracen-9-yl]-3-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate is sourced from PubChem (CID 102098849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).