2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid

C32H33F3O4S2 — CID 159888885

IUPAC2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid
SMILESCCCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C18H22OS.C13H10.CHF3O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2-1(3,4)8(5,6)7/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;1-8H,9H2;(H,5,6,7)
InChIKeyNUMKTAWYSDYEJF-UHFFFAOYSA-N
MW602.74 g/mol
LogP9.24
Rot. Bonds5

About 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid

2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid (PubChem CID 159888885) has the molecular formula C32H33F3O4S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid
PubChem CID159888885
Molecular FormulaC32H33F3O4S2
Molecular Weight602.74 g/mol
Exact Mass602.18
IUPAC Name2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid
SMILESCCCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C18H22OS.C13H10.CHF3O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2-1(3,4)8(5,6)7/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;1-8H,9H2;(H,5,6,7)
InChIKeyNUMKTAWYSDYEJF-UHFFFAOYSA-N
XLogP9.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[14-Hexa-1,3,5-triynoxy-2-hexoxy-10,10,22,22-tetrahexyl-19-(trifluoromethylperoxysulfanyloxy)-7-hexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16(21),17,19-undecaenyl] trifluoromethanesulfonate
CID 20754162
(8S,9R,11S,13S,14S,17S)-13,17-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 21138112
(8S,9R,11S,13S,14S,16R,17S)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 21138116
17-Methylene 11beta-[4-[5-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]pentyloxy]phenyl]estra-1,3,5(10)-triene-3-ol
CID 21138131
3-Cyclopentyloxy 11beta-[4-[5-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]pentyloxy]phenyl]estra-1,3,5(10)-triene-17beta-ol
CID 21138136
(8S,9R,11S,13S,14S)-3-cyclopentyloxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 21138137
(8S,9R,11S,13S,14S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 21138144
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,4-trifluorobutylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70018625
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[6-(4,4,4-trifluorobutylsulfonyl)hexoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70018664
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[4-(4,4,4-trifluorobutylsulfonyl)butoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70020138
1-(6-n-Butoxynaphthalen-2-yl)tetrahydrothiophenium 2-(bicyclo[2.2.1]heptan-2-yl)tetrafluoroethane sulfonate
CID 86605945
1,6-Dibutoxy-4-(methylsulfonylmethyl)naphthalene;trifluoromethanesulfonic acid
CID 87899019

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid?
The IUPAC name of 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid (CID 159888885) is 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid is CCCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid?
The InChIKey is NUMKTAWYSDYEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.C13H10.CHF3O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2-1(3,4)8(5,6)7/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;1-8H,9H2;(H,5,6,7).
What are the key properties of 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid?
2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid has a molecular weight of 602.74 g/mol, XLogP of 9.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxynaphthalen-1-yl)thiolane;9H-fluorene;trifluoromethanesulfonic acid is sourced from PubChem (CID 159888885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).