bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid

C30H37F3O8S2 — CID 173074530

IUPACbis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid
SMILESC=COCCOc1ccccc1.C=COCCOc1ccccc1.COc1c(C)cc(S)cc1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C10H12O2.C9H12OS.CHF3O3S/c2*1-2-11-8-9-12-10-6-4-3-5-7-10;1-6-4-8(11)5-7(2)9(6)10-3;2-1(3,4)8(5,6)7/h2*2-7H,1,8-9H2;4-5,11H,1-3H3;(H,5,6,7)
InChIKeyXBNMBKQNCGTRPV-UHFFFAOYSA-N
MW646.75 g/mol
LogP7.45
Rot. Bonds11

About bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid

bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid (PubChem CID 173074530) has the molecular formula C30H37F3O8S2 and a molecular weight of 646.75 g/mol. Its IUPAC name is bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid
PubChem CID173074530
Molecular FormulaC30H37F3O8S2
Molecular Weight646.75 g/mol
Exact Mass646.19
IUPAC Namebis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid
SMILESC=COCCOc1ccccc1.C=COCCOc1ccccc1.COc1c(C)cc(S)cc1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C10H12O2.C9H12OS.CHF3O3S/c2*1-2-11-8-9-12-10-6-4-3-5-7-10;1-6-4-8(11)5-7(2)9(6)10-3;2-1(3,4)8(5,6)7/h2*2-7H,1,8-9H2;4-5,11H,1-3H3;(H,5,6,7)
InChIKeyXBNMBKQNCGTRPV-UHFFFAOYSA-N
XLogP7.45
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid (CID 173074530) is bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid is C=COCCOc1ccccc1.C=COCCOc1ccccc1.COc1c(C)cc(S)cc1C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid?
The InChIKey is XBNMBKQNCGTRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O2.C9H12OS.CHF3O3S/c2*1-2-11-8-9-12-10-6-4-3-5-7-10;1-6-4-8(11)5-7(2)9(6)10-3;2-1(3,4)8(5,6)7/h2*2-7H,1,8-9H2;4-5,11H,1-3H3;(H,5,6,7).
What are the key properties of bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid?
bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid has a molecular weight of 646.75 g/mol, XLogP of 7.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethenoxyethoxybenzene);4-methoxy-3,5-dimethylbenzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 173074530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).