(2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C20H21F9O4S2 — CID 21114105

IUPAC(2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOc1ccc2ccccc2c1[S+](C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21OS.C4HF9O3S/c1-4-5-12-17-15-11-10-13-8-6-7-9-14(13)16(15)18(2)3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-11H,4-5,12H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyBKKXJXOTSGQBIZ-UHFFFAOYSA-M
MW560.50 g/mol
LogP6.21
Rot. Bonds8

About (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21114105) has the molecular formula C20H21F9O4S2 and a molecular weight of 560.50 g/mol. Its IUPAC name is (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21114105
Molecular FormulaC20H21F9O4S2
Molecular Weight560.50 g/mol
Exact Mass560.07
IUPAC Name(2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOc1ccc2ccccc2c1[S+](C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21OS.C4HF9O3S/c1-4-5-12-17-15-11-10-13-8-6-7-9-14(13)16(15)18(2)3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-11H,4-5,12H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKeyBKKXJXOTSGQBIZ-UHFFFAOYSA-M
XLogP6.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21114105) is (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCOc1ccc2ccccc2c1[S+](C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BKKXJXOTSGQBIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21OS.C4HF9O3S/c1-4-5-12-17-15-11-10-13-8-6-7-9-14(13)16(15)18(2)3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-11H,4-5,12H2,1-3H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 560.50 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxynaphthalen-1-yl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21114105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).