[3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C25H21F9NO8S3- — CID 58364027

IUPAC[3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H21F9NO8S3/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)42-14-16-4-9-20(10-5-16)43-46(40,41)24(30,31)22(26,27)23(28,29)44(36,37)35-45(38,39)25(32,33)34/h4-13,15H,3,14H2,1-2H3/q-1
InChIKeyBPPXGWAKKAIOPJ-UHFFFAOYSA-N
MW730.63 g/mol
LogP7.01
Rot. Bonds13

About [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 58364027) has the molecular formula C25H21F9NO8S3- and a molecular weight of 730.63 g/mol. Its IUPAC name is [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID58364027
Molecular FormulaC25H21F9NO8S3-
Molecular Weight730.63 g/mol
Exact Mass730.03
IUPAC Name[3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C25H21F9NO8S3/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)42-14-16-4-9-20(10-5-16)43-46(40,41)24(30,31)22(26,27)23(28,29)44(36,37)35-45(38,39)25(32,33)34/h4-13,15H,3,14H2,1-2H3/q-1
InChIKeyBPPXGWAKKAIOPJ-UHFFFAOYSA-N
XLogP7.01
TPSA134.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.63
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide with MolForge

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Related Compounds

2-Butoxy-6-(4-trifluoromethyl-phenyl)-naphthalene
CID 625712
(8-Methoxyphenanthren-9-yl) trifluoromethanesulfonate
CID 15466571
[7-Methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024166
(1,8-Dimethoxyanthracen-9-yl) trifluoromethanesulfonate
CID 15419856
[2-(6-Methoxynaphthalen-2-yl)cyclopenten-1-yl] trifluoromethanesulfonate
CID 134879487
[2-[2-(Ethoxymethyl)naphthalen-1-yl]-3,5-dimethylphenyl] trifluoromethanesulfonate
CID 134879946
[1-[2-Methoxy-6-(trifluoromethylsulfonyloxy)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076695
[6-Methoxy-1-[6-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135079771
4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethylsulfonyl)-2H-[1]benzoselenolo[3,2-b]pyran
CID 138981068
(R)-2'-Benzyloxy-[1,1'-binaphthalen]-2-yl trifluoromethanesulfonate
CID 139086941
(4-Methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate
CID 139248181
[7-Methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate
CID 139248186

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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 58364027) is [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is BPPXGWAKKAIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F9NO8S3/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)42-14-16-4-9-20(10-5-16)43-46(40,41)24(30,31)22(26,27)23(28,29)44(36,37)35-45(38,39)25(32,33)34/h4-13,15H,3,14H2,1-2H3/q-1.
What are the key properties of [3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 730.63 g/mol, XLogP of 7.01, 13 rotatable bonds, 0 hydrogen bond donors, and 8 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 58364027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).