[bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate

C12H17F3O6S2 — CID 139752796

IUPAC[bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(CCO)(CCO)Cc1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C12H17F3O6S2/c13-12(14,15)23(19,20)21-22(7-5-16,8-6-17)9-10-1-3-11(18)4-2-10/h1-4,16-18H,5-9H2
InChIKeyULAGEVHTJBWQOG-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.46
Rot. Bonds8

About [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139752796) has the molecular formula C12H17F3O6S2 and a molecular weight of 378.39 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139752796
Molecular FormulaC12H17F3O6S2
Molecular Weight378.39 g/mol
Exact Mass378.04
IUPAC Name[bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(CCO)(CCO)Cc1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C12H17F3O6S2/c13-12(14,15)23(19,20)21-22(7-5-16,8-6-17)9-10-1-3-11(18)4-2-10/h1-4,16-18H,5-9H2
InChIKeyULAGEVHTJBWQOG-UHFFFAOYSA-N
XLogP1.46
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139752796) is [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(CCO)(CCO)Cc1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is ULAGEVHTJBWQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O6S2/c13-12(14,15)23(19,20)21-22(7-5-16,8-6-17)9-10-1-3-11(18)4-2-10/h1-4,16-18H,5-9H2.
What are the key properties of [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 378.39 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139752796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).