[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate

C31H40F2O6S2 — CID 87452571

IUPAC[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)COC(=O)C34CC5CC(CC(C5)C3)C4)CCCC2)c2ccccc12
InChIInChI=1S/C31H40F2O6S2/c1-2-3-12-37-27-10-11-28(26-9-5-4-8-25(26)27)40(13-6-7-14-40)39-41(35,36)31(32,33)21-38-29(34)30-18-22-15-23(19-30)17-24(16-22)20-30/h4-5,8-11,22-24H,2-3,6-7,12-21H2,1H3
InChIKeyYAVRBPSDEZJTQN-UHFFFAOYSA-N
MW610.79 g/mol
LogP7.59
Rot. Bonds11

About [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate

[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate (PubChem CID 87452571) has the molecular formula C31H40F2O6S2 and a molecular weight of 610.79 g/mol. Its IUPAC name is [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
PubChem CID87452571
Molecular FormulaC31H40F2O6S2
Molecular Weight610.79 g/mol
Exact Mass610.22
IUPAC Name[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)COC(=O)C34CC5CC(CC(C5)C3)C4)CCCC2)c2ccccc12
InChIInChI=1S/C31H40F2O6S2/c1-2-3-12-37-27-10-11-28(26-9-5-4-8-25(26)27)40(13-6-7-14-40)39-41(35,36)31(32,33)21-38-29(34)30-18-22-15-23(19-30)17-24(16-22)20-30/h4-5,8-11,22-24H,2-3,6-7,12-21H2,1H3
InChIKeyYAVRBPSDEZJTQN-UHFFFAOYSA-N
XLogP7.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 21863697
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863804
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 21863834
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954515
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954566
1-(4-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21954601
1-(4-Ethoxynaphthalen-1-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 22023871
1-(4-Butoxynaphthalen-1-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 22023891

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate (CID 87452571) is [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)COC(=O)C34CC5CC(CC(C5)C3)C4)CCCC2)c2ccccc12.
What is the InChIKey of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The InChIKey is YAVRBPSDEZJTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O6S2/c1-2-3-12-37-27-10-11-28(26-9-5-4-8-25(26)27)40(13-6-7-14-40)39-41(35,36)31(32,33)21-38-29(34)30-18-22-15-23(19-30)17-24(16-22)20-30/h4-5,8-11,22-24H,2-3,6-7,12-21H2,1H3.
What are the key properties of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate has a molecular weight of 610.79 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate is sourced from PubChem (CID 87452571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).