4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C14H13F9O5S2 — CID 173199756

IUPAC4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESC=COCCOc1ccc(S)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12O2S.C4HF9O3S/c1-2-11-7-8-12-9-3-5-10(13)6-4-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-6,13H,1,7-8H2;(H,14,15,16)
InChIKeyPTWVKAREOZNVDL-UHFFFAOYSA-N
MW496.37 g/mol
LogP4.81
Rot. Bonds8

About 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 173199756) has the molecular formula C14H13F9O5S2 and a molecular weight of 496.37 g/mol. Its IUPAC name is 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID173199756
Molecular FormulaC14H13F9O5S2
Molecular Weight496.37 g/mol
Exact Mass496.01
IUPAC Name4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESC=COCCOc1ccc(S)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12O2S.C4HF9O3S/c1-2-11-7-8-12-9-3-5-10(13)6-4-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-6,13H,1,7-8H2;(H,14,15,16)
InChIKeyPTWVKAREOZNVDL-UHFFFAOYSA-N
XLogP4.81
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-ethenylphenoxy)ethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123197637
magnesium;4-(2-ethenoxyethoxy)benzenesulfonic acid;hydride
CID 173129302
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364017
4-[2-(4-sulfanylphenoxy)ethoxy]benzenethiol
CID 23290224
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
1-(2-ethenoxyethoxy)-4-methylbenzene
CID 21338012
sodium 4-(2-ethenoxyethoxy)benzoate
CID 66850784
1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 91177886
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
CID 171922713
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
CID 87168941
CID 87168941

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 173199756) is 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is C=COCCOc1ccc(S)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is PTWVKAREOZNVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S.C4HF9O3S/c1-2-11-7-8-12-9-3-5-10(13)6-4-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-6,13H,1,7-8H2;(H,14,15,16).
What are the key properties of 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 496.37 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenoxyethoxy)benzenethiol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 173199756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).