3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate

C13H17F3O4S2 — CID 87480224

IUPAC3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate
SMILESCc1cc(O)ccc1[S+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H16OS.CHF3O3S/c1-10-9-11(13)5-6-12(10)14-7-3-2-4-8-14;2-1(3,4)8(5,6)7/h5-6,9H,2-4,7-8H2,1H3;(H,5,6,7)
InChIKeyZKVNSJVUPBFUFZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.91
Rot. Bonds1

About 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate

3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate (PubChem CID 87480224) has the molecular formula C13H17F3O4S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate
PubChem CID87480224
Molecular FormulaC13H17F3O4S2
Molecular Weight358.40 g/mol
Exact Mass358.05
IUPAC Name3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate
SMILESCc1cc(O)ccc1[S+]1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H16OS.CHF3O3S/c1-10-9-11(13)5-6-12(10)14-7-3-2-4-8-14;2-1(3,4)8(5,6)7/h5-6,9H,2-4,7-8H2,1H3;(H,5,6,7)
InChIKeyZKVNSJVUPBFUFZ-UHFFFAOYSA-N
XLogP2.91
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate?
The IUPAC name of 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate (CID 87480224) is 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate.
What is the SMILES notation for 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate?
The canonical SMILES for 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate is Cc1cc(O)ccc1[S+]1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate?
The InChIKey is ZKVNSJVUPBFUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS.CHF3O3S/c1-10-9-11(13)5-6-12(10)14-7-3-2-4-8-14;2-1(3,4)8(5,6)7/h5-6,9H,2-4,7-8H2,1H3;(H,5,6,7).
What are the key properties of 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate?
3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate has a molecular weight of 358.40 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate is sourced from PubChem (CID 87480224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).