2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane

C30H40F2O4S2 — CID 159371138

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane
SMILESCCCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22OS.C12H18F2O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;8-10H,1-7H2,(H,15,16,17)
InChIKeyLJTKBJQHIIPFMD-UHFFFAOYSA-N
MW566.78 g/mol
LogP8.66
Rot. Bonds8

About 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane

2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane (PubChem CID 159371138) has the molecular formula C30H40F2O4S2 and a molecular weight of 566.78 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane
PubChem CID159371138
Molecular FormulaC30H40F2O4S2
Molecular Weight566.78 g/mol
Exact Mass566.23
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane
SMILESCCCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22OS.C12H18F2O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;8-10H,1-7H2,(H,15,16,17)
InChIKeyLJTKBJQHIIPFMD-UHFFFAOYSA-N
XLogP8.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 58.66
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'}

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Related Compounds

(R)-2'-Benzyloxy-[1,1'-binaphthalen]-2-yl trifluoromethanesulfonate
CID 139086941
2-(Trifluoromethanesulfonyloxy)-2'-(4'-methoxybenzyloxy)-1,1'-binaphthyl
CID 11092738
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 20680320
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylsulfonyl]pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol
CID 21138115
17-Methylene 11beta-[4-[5-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]pentyloxy]phenyl]estra-1,3,5(10)-triene-3-ol
CID 21138131
(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
3-(1-Butoxynaphthalen-2-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22020613
6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthalenyl trifluoromethanesulfonate
CID 57841508
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethylsulfonyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 70153031
4-(2-Methoxyethoxy)naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662328
4-[2-(2-Methoxyethoxy)ethoxy]naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662329

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane (CID 159371138) is 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane.
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane is CCCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane?
The InChIKey is LJTKBJQHIIPFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.C12H18F2O3S/c1-2-3-12-19-17-11-10-16(18-9-6-13-20-18)14-7-4-5-8-15(14)17;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3;8-10H,1-7H2,(H,15,16,17).
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane?
2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane has a molecular weight of 566.78 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid;2-(4-butoxynaphthalen-1-yl)thiolane is sourced from PubChem (CID 159371138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).