[2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate

C23H29F3O5S2 — CID 151054955

IUPAC[2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc2c(OCCCC)ccc(C3(OS(=O)(=O)C(F)(F)F)CCCS3)c2c1
InChIInChI=1S/C23H29F3O5S2/c1-3-5-13-29-17-8-9-18-19(16-17)20(10-11-21(18)30-14-6-4-2)22(12-7-15-32-22)31-33(27,28)23(24,25)26/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyMEXNBKYPPFZEPF-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.74
Rot. Bonds11

About [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate

[2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate (PubChem CID 151054955) has the molecular formula C23H29F3O5S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
PubChem CID151054955
Molecular FormulaC23H29F3O5S2
Molecular Weight506.61 g/mol
Exact Mass506.14
IUPAC Name[2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate
SMILESCCCCOc1ccc2c(OCCCC)ccc(C3(OS(=O)(=O)C(F)(F)F)CCCS3)c2c1
InChIInChI=1S/C23H29F3O5S2/c1-3-5-13-29-17-8-9-18-19(16-17)20(10-11-21(18)30-14-6-4-2)22(12-7-15-32-22)31-33(27,28)23(24,25)26/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyMEXNBKYPPFZEPF-UHFFFAOYSA-N
XLogP6.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', '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
6-(Methyloxy)-1-naphthalenyl trifluoromethanesulfonate
CID 11573088
[7-Methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024166
(4-Methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate
CID 139248181
3,3''-Dibutoxy-[1,1':3',1''-terphenyl]-2'-yl trifluoromethanesulfonate
CID 154574401
(6-Methoxyphenanthren-9-yl) trifluoromethanesulfonate
CID 15466564
2-(Trifluoromethanesulfonyloxy)-2'-(4'-methoxybenzyloxy)-1,1'-binaphthyl
CID 11092738
3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 11451503
1-(2-Fluoroethoxy)-4-(2-fluoroethoxymethyl)naphthalene
CID 15058752
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

Frequently Asked Questions

What is the IUPAC name of [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate (CID 151054955) is [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate is CCCCOc1ccc2c(OCCCC)ccc(C3(OS(=O)(=O)C(F)(F)F)CCCS3)c2c1.
What is the InChIKey of [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
The InChIKey is MEXNBKYPPFZEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O5S2/c1-3-5-13-29-17-8-9-18-19(16-17)20(10-11-21(18)30-14-6-4-2)22(12-7-15-32-22)31-33(27,28)23(24,25)26/h8-11,16H,3-7,12-15H2,1-2H3.
What are the key properties of [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate?
[2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate has a molecular weight of 506.61 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,7-dibutoxynaphthalen-1-yl)thiolan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 151054955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).