[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H9F9O4S4 — CID 141340774

IUPAC[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(Sc2ccc(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)cc1
InChIInChI=1S/C15H9F9O4S4/c1-27-8-2-4-9(5-3-8)29-10-6-7-11(30-10)31-28-32(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h2-7H,1H3
InChIKeyOYPSUGZTNGGPNB-UHFFFAOYSA-N
MW552.48 g/mol
LogP6.69
Rot. Bonds9

About [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141340774) has the molecular formula C15H9F9O4S4 and a molecular weight of 552.48 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141340774
Molecular FormulaC15H9F9O4S4
Molecular Weight552.48 g/mol
Exact Mass551.92
IUPAC Name[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(Sc2ccc(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)cc1
InChIInChI=1S/C15H9F9O4S4/c1-27-8-2-4-9(5-3-8)29-10-6-7-11(30-10)31-28-32(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h2-7H,1H3
InChIKeyOYPSUGZTNGGPNB-UHFFFAOYSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87394574
5-(4-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162525
1,1,2,2,3,3,4,4,4-nonafluoro-N-(4-methoxyphenyl)butane-1-sulfonamide
CID 129295014
1-[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]ethanone
CID 102101600
[bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90745699
fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;phenylsulfanylbenzene
CID 174437836
[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139975146
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11385514
1,1,2,2,3,3,3-heptafluoro-N-(4-methoxyphenyl)propane-1-sulfonamide
CID 129295016
[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87435700

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141340774) is [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(Sc2ccc(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OYPSUGZTNGGPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F9O4S4/c1-27-8-2-4-9(5-3-8)29-10-6-7-11(30-10)31-28-32(25,26)15(23,24)13(18,19)12(16,17)14(20,21)22/h2-7H,1H3.
What are the key properties of [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 552.48 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141340774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).