[(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate

C20H14ClF3O4S2 — CID 15637013

IUPAC[(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)/C(Cl)=C(\OS(=O)(=O)C(F)(F)F)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H14ClF3O4S2/c1-13-6-10-17(11-7-13)29(25)19(21)18(28-30(26,27)20(22,23)24)16-9-8-14-4-2-3-5-15(14)12-16/h2-12H,1H3/b19-18-
InChIKeyIHLCYDNTSMKVOA-HNENSFHCSA-N
MW474.91 g/mol
LogP5.69
Rot. Bonds5

About [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate

[(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate (PubChem CID 15637013) has the molecular formula C20H14ClF3O4S2 and a molecular weight of 474.91 g/mol. Its IUPAC name is [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate
PubChem CID15637013
Molecular FormulaC20H14ClF3O4S2
Molecular Weight474.91 g/mol
Exact Mass474.00
IUPAC Name[(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate
SMILESCc1ccc(S(=O)/C(Cl)=C(\OS(=O)(=O)C(F)(F)F)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H14ClF3O4S2/c1-13-6-10-17(11-7-13)29(25)19(21)18(28-30(26,27)20(22,23)24)16-9-8-14-4-2-3-5-15(14)12-16/h2-12H,1H3/b19-18-
InChIKeyIHLCYDNTSMKVOA-HNENSFHCSA-N
XLogP5.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.91
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate (CID 15637013) is [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate is Cc1ccc(S(=O)/C(Cl)=C(\OS(=O)(=O)C(F)(F)F)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate?
The InChIKey is IHLCYDNTSMKVOA-HNENSFHCSA-N. The full InChI is InChI=1S/C20H14ClF3O4S2/c1-13-6-10-17(11-7-13)29(25)19(21)18(28-30(26,27)20(22,23)24)16-9-8-14-4-2-3-5-15(14)12-16/h2-12H,1H3/b19-18-.
What are the key properties of [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate?
[(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate has a molecular weight of 474.91 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-ylethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15637013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).