[2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate

C21H20F3NO3S3 — CID 86301825

IUPAC[2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCSSc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO3S3/c1-25(2)18-8-4-7-17-16(18)6-5-9-19(17)31(26,27)28-20(21(22,23)24)14-10-12-15(13-11-14)30-29-3/h4-13,20H,1-3H3
InChIKeyVLFCKQPQSWSDAN-UHFFFAOYSA-N
MW487.59 g/mol
LogP6.28
Rot. Bonds7

About [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate

[2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 86301825) has the molecular formula C21H20F3NO3S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID86301825
Molecular FormulaC21H20F3NO3S3
Molecular Weight487.59 g/mol
Exact Mass487.06
IUPAC Name[2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCSSc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO3S3/c1-25(2)18-8-4-7-17-16(18)6-5-9-19(17)31(26,27)28-20(21(22,23)24)14-10-12-15(13-11-14)30-29-3/h4-13,20H,1-3H3
InChIKeyVLFCKQPQSWSDAN-UHFFFAOYSA-N
XLogP6.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 86301825) is [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate is CSSc1ccc(C(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C(F)(F)F)cc1.
What is the InChIKey of [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is VLFCKQPQSWSDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S3/c1-25(2)18-8-4-7-17-16(18)6-5-9-19(17)31(26,27)28-20(21(22,23)24)14-10-12-15(13-11-14)30-29-3/h4-13,20H,1-3H3.
What are the key properties of [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 487.59 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-[4-(methyldisulfanyl)phenyl]ethyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 86301825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).