methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C17H19F3O4S2 — CID 86693898

IUPACmethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCS(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C16H16F3OS.CH4O3S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-5(2,3)4/h1-2,5-8H,3-4,9-11H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMNHGYQWVQUMEQY-UHFFFAOYSA-M
MW408.46 g/mol
LogP3.71
Rot. Bonds3

About methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 86693898) has the molecular formula C17H19F3O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID86693898
Molecular FormulaC17H19F3O4S2
Molecular Weight408.46 g/mol
Exact Mass408.07
IUPAC Namemethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCS(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C16H16F3OS.CH4O3S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-5(2,3)4/h1-2,5-8H,3-4,9-11H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMNHGYQWVQUMEQY-UHFFFAOYSA-M
XLogP3.71
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 118164921
5-(Difluoromethyl)-6-(3,5-difluorophenoxy)-4-hydroxythiochromane 1,1-dioxide
CID 121269926
4-(difluoromethylsulfonyl)-7-(3,5-difluorophenoxy)-1H-indene
CID 117942501
(R)-4-(Difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-3-hydroxy-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 118183637
4-(Difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 118183656
4-(Difluoromethyl)-5-(3,5-difluorophenoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 118183702
4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol
CID 121269813
(tert-Butoxycarbonylmethoxynaphthyl)-diphenylsulfonium triflate
CID 16213835
4-Ethoxynaphthalene-1-sulfonic acid
CID 18724528
4-Methoxyphenyl 4-methoxy-1-naphthyl sulfone
CID 16226212
1-Methoxy-4-(4-methoxyphenyl)sulfanyl-naphthalene
CID 16226418
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 86693898) is methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is CS(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is MNHGYQWVQUMEQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16F3OS.CH4O3S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-5(2,3)4/h1-2,5-8H,3-4,9-11H2;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 408.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 86693898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).