[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate

C30H40F2O4S2 — CID 141233019

IUPAC[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC34CC5CC(CC(C5)C3)C4)CCCC2)c2ccccc12
InChIInChI=1S/C30H40F2O4S2/c1-2-3-12-35-27-10-11-28(26-9-5-4-8-25(26)27)37(13-6-7-14-37)36-38(33,34)30(31,32)21-29-18-22-15-23(19-29)17-24(16-22)20-29/h4-5,8-11,22-24H,2-3,6-7,12-21H2,1H3
InChIKeyBXYWYKPGHJARCY-UHFFFAOYSA-N
MW566.78 g/mol
LogP8.44
Rot. Bonds10

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate (PubChem CID 141233019) has the molecular formula C30H40F2O4S2 and a molecular weight of 566.78 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate
PubChem CID141233019
Molecular FormulaC30H40F2O4S2
Molecular Weight566.78 g/mol
Exact Mass566.23
IUPAC Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC34CC5CC(CC(C5)C3)C4)CCCC2)c2ccccc12
InChIInChI=1S/C30H40F2O4S2/c1-2-3-12-35-27-10-11-28(26-9-5-4-8-25(26)27)37(13-6-7-14-37)36-38(33,34)30(31,32)21-29-18-22-15-23(19-29)17-24(16-22)20-29/h4-5,8-11,22-24H,2-3,6-7,12-21H2,1H3
InChIKeyBXYWYKPGHJARCY-UHFFFAOYSA-N
XLogP8.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
1-(6-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-(7-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350163
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
1-(7-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350190
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(6-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350209
1-(7-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350230
1-(6-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350246
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863684
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 21863697

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate (CID 141233019) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC34CC5CC(CC(C5)C3)C4)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The InChIKey is BXYWYKPGHJARCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O4S2/c1-2-3-12-35-27-10-11-28(26-9-5-4-8-25(26)27)37(13-6-7-14-37)36-38(33,34)30(31,32)21-29-18-22-15-23(19-29)17-24(16-22)20-29/h4-5,8-11,22-24H,2-3,6-7,12-21H2,1H3.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate has a molecular weight of 566.78 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(1-adamantyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 141233019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).