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

C31H20F12O6S — CID 58983621

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc2cc(Oc3ccc(C(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)ccc2c1
InChIInChI=1S/C31H20F12O6S/c1-16-3-4-20(25(44)17-5-9-21(10-6-17)49-23-12-8-18-13-22(48-2)11-7-19(18)14-23)15-24(16)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)50(45,46)47/h3-15H,1-2H3,(H,45,46,47)
InChIKeyIMSBENCBKXJQQW-UHFFFAOYSA-N
MW748.54 g/mol
LogP9.29
Rot. Bonds12

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

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983621) has the molecular formula C31H20F12O6S and a molecular weight of 748.54 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(6-methoxynaphthalen-2-yl)oxybenzoyl]-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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983621
Molecular FormulaC31H20F12O6S
Molecular Weight748.54 g/mol
Exact Mass748.08
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc2cc(Oc3ccc(C(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)ccc2c1
InChIInChI=1S/C31H20F12O6S/c1-16-3-4-20(25(44)17-5-9-21(10-6-17)49-23-12-8-18-13-22(48-2)11-7-19(18)14-23)15-24(16)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)50(45,46)47/h3-15H,1-2H3,(H,45,46,47)
InChIKeyIMSBENCBKXJQQW-UHFFFAOYSA-N
XLogP9.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.54
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid with MolForge

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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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid (CID 58983621) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(6-methoxynaphthalen-2-yl)oxybenzoyl]-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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc2cc(Oc3ccc(C(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)ccc2c1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is IMSBENCBKXJQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F12O6S/c1-16-3-4-20(25(44)17-5-9-21(10-6-17)49-23-12-8-18-13-22(48-2)11-7-19(18)14-23)15-24(16)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)50(45,46)47/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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 748.54 g/mol, XLogP of 9.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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-(6-methoxynaphthalen-2-yl)oxybenzoyl]-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).