1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid

C30H20F12O7S2 — CID 58983604

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1cc(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc2ccccc12
InChIInChI=1S/C30H20F12O7S2/c1-16-7-10-21(15-23(16)25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)51(45,46)47)50(43,44)20-11-8-18(9-12-20)49-19-13-17-5-3-4-6-22(17)24(14-19)48-2/h3-15H,1-2H3,(H,45,46,47)
InChIKeyRJTKEXLQVJWUKS-UHFFFAOYSA-N
MW784.59 g/mol
LogP8.90
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983604) has the molecular formula C30H20F12O7S2 and a molecular weight of 784.59 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983604
Molecular FormulaC30H20F12O7S2
Molecular Weight784.59 g/mol
Exact Mass784.05
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1cc(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc2ccccc12
InChIInChI=1S/C30H20F12O7S2/c1-16-7-10-21(15-23(16)25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)51(45,46)47)50(43,44)20-11-8-18(9-12-20)49-19-13-17-5-3-4-6-22(17)24(14-19)48-2/h3-15H,1-2H3,(H,45,46,47)
InChIKeyRJTKEXLQVJWUKS-UHFFFAOYSA-N
XLogP8.90
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.59
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (CID 58983604) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is COc1cc(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc2ccccc12.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is RJTKEXLQVJWUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F12O7S2/c1-16-7-10-21(15-23(16)25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)51(45,46)47)50(43,44)20-11-8-18(9-12-20)49-19-13-17-5-3-4-6-22(17)24(14-19)48-2/h3-15H,1-2H3,(H,45,46,47).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 784.59 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).