4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate

C22H13F3O7S2 — CID 162542039

IUPAC4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate
SMILESCOc1ccc(C(=O)[O-])cc1-[s+]1c2c(c(=O)c3ccccc31)=[C+]C=CC=2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H13O4S.CHF3O3S/c1-25-16-11-10-13(21(23)24)12-19(16)26-17-8-4-2-6-14(17)20(22)15-7-3-5-9-18(15)26;2-1(3,4)8(5,6)7/h2-6,8-12H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBHQOVJVCQQBLPC-UHFFFAOYSA-M
MW510.47 g/mol
LogP1.37
Rot. Bonds3

About 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate

4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate (PubChem CID 162542039) has the molecular formula C22H13F3O7S2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate
PubChem CID162542039
Molecular FormulaC22H13F3O7S2
Molecular Weight510.47 g/mol
Exact Mass510.01
IUPAC Name4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate
SMILESCOc1ccc(C(=O)[O-])cc1-[s+]1c2c(c(=O)c3ccccc31)=[C+]C=CC=2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H13O4S.CHF3O3S/c1-25-16-11-10-13(21(23)24)12-19(16)26-17-8-4-2-6-14(17)20(22)15-7-3-5-9-18(15)26;2-1(3,4)8(5,6)7/h2-6,8-12H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBHQOVJVCQQBLPC-UHFFFAOYSA-M
XLogP1.37
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate?
The IUPAC name of 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate (CID 162542039) is 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate.
What is the SMILES notation for 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate?
The canonical SMILES for 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate is COc1ccc(C(=O)[O-])cc1-[s+]1c2c(c(=O)c3ccccc31)=[C+]C=CC=2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate?
The InChIKey is BHQOVJVCQQBLPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13O4S.CHF3O3S/c1-25-16-11-10-13(21(23)24)12-19(16)26-17-8-4-2-6-14(17)20(22)15-7-3-5-9-18(15)26;2-1(3,4)8(5,6)7/h2-6,8-12H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate?
4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate has a molecular weight of 510.47 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate is sourced from PubChem (CID 162542039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).