methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate

C16H14F3NO6S3 — CID 174421481

IUPACmethanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESCS(=O)(=O)O.O=S(=O)(Oc1ccc(Cc2nccc3sccc23)cc1)C(F)(F)F
InChIInChI=1S/C15H10F3NO3S2.CH4O3S/c16-15(17,18)24(20,21)22-11-3-1-10(2-4-11)9-13-12-6-8-23-14(12)5-7-19-13;1-5(2,3)4/h1-8H,9H2;1H3,(H,2,3,4)
InChIKeyYUJWFEBDUSYFPQ-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.62
Rot. Bonds4

About methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate

methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate (PubChem CID 174421481) has the molecular formula C16H14F3NO6S3 and a molecular weight of 469.48 g/mol. Its IUPAC name is methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Namemethanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate
PubChem CID174421481
Molecular FormulaC16H14F3NO6S3
Molecular Weight469.48 g/mol
Exact Mass468.99
IUPAC Namemethanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESCS(=O)(=O)O.O=S(=O)(Oc1ccc(Cc2nccc3sccc23)cc1)C(F)(F)F
InChIInChI=1S/C15H10F3NO3S2.CH4O3S/c16-15(17,18)24(20,21)22-11-3-1-10(2-4-11)9-13-12-6-8-23-14(12)5-7-19-13;1-5(2,3)4/h1-8H,9H2;1H3,(H,2,3,4)
InChIKeyYUJWFEBDUSYFPQ-UHFFFAOYSA-N
XLogP3.62
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[Pyridin-2-yl(thiophen-2-yl)methyl]phenol
CID 162651065
3-[4-[4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10556299
3-[4-[4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 10556300
(3-Pyridin-3-yl-1-benzothiophen-6-yl) trifluoromethanesulfonate
CID 17848989
(3-Pyridin-4-yl-1-benzothiophen-6-yl) trifluoromethanesulfonate
CID 17849058
3-(2-Thienylmethyl)-2-pyridyl trifluoromethanesulfonate
CID 18182196
4-[4-[2-[2-Methyl-5-(4-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-5-methyl-2-thienyl]phenol
CID 53864389
Thieno[2,3-f]quinolin-9-yl trifluoromethanesulfonate
CID 58678071
[4-(Thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate
CID 59715600
[4-(Thieno[2,3-c]pyridin-7-ylmethyl)phenyl] trifluoromethanesulfonate
CID 59715616
3-[2-[4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 88405095
3-[4-[5-Methyl-4-[3,4,4,5-tetrafluoro-2-[5-(4-hydroxyphenyl)-2-methylthiophen-3-yl]-3,5-dimethoxycyclopenten-1-yl]thiophen-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 88415869

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate (CID 174421481) is methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate is CS(=O)(=O)O.O=S(=O)(Oc1ccc(Cc2nccc3sccc23)cc1)C(F)(F)F.
What is the InChIKey of methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is YUJWFEBDUSYFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S2.CH4O3S/c16-15(17,18)24(20,21)22-11-3-1-10(2-4-11)9-13-12-6-8-23-14(12)5-7-19-13;1-5(2,3)4/h1-8H,9H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate?
methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 469.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[4-(thieno[3,2-c]pyridin-4-ylmethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 174421481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).