3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C24H22F6O7S2 — CID 58364042

IUPAC3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1
InChIInChI=1S/C24H22F6O7S2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33/h4-13,15H,3,14H2,1-2H3,(H,31,32,33)
InChIKeyMMMDAYPISPXIDM-UHFFFAOYSA-N
MW600.56 g/mol
LogP6.35
Rot. Bonds11

About 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58364042) has the molecular formula C24H22F6O7S2 and a molecular weight of 600.56 g/mol. Its IUPAC name is 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58364042
Molecular FormulaC24H22F6O7S2
Molecular Weight600.56 g/mol
Exact Mass600.07
IUPAC Name3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1
InChIInChI=1S/C24H22F6O7S2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33/h4-13,15H,3,14H2,1-2H3,(H,31,32,33)
InChIKeyMMMDAYPISPXIDM-UHFFFAOYSA-N
XLogP6.35
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58364042) is 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1.
What is the InChIKey of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is MMMDAYPISPXIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6O7S2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33/h4-13,15H,3,14H2,1-2H3,(H,31,32,33).
What are the key properties of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 600.56 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).