[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H12BrF9O3S2 — CID 139975004

IUPAC[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCS(C)(Cc1ccc(Br)cc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12BrF9O3S2/c1-27(2,7-8-3-5-9(14)6-4-8)26-28(24,25)13(22,23)11(17,18)10(15,16)12(19,20)21/h3-6H,7H2,1-2H3
InChIKeyGOMUOEZNDVPZAE-UHFFFAOYSA-N
MW531.26 g/mol
LogP5.70
Rot. Bonds7

About [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139975004) has the molecular formula C13H12BrF9O3S2 and a molecular weight of 531.26 g/mol. Its IUPAC name is [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139975004
Molecular FormulaC13H12BrF9O3S2
Molecular Weight531.26 g/mol
Exact Mass529.93
IUPAC Name[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCS(C)(Cc1ccc(Br)cc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12BrF9O3S2/c1-27(2,7-8-3-5-9(14)6-4-8)26-28(24,25)13(22,23)11(17,18)10(15,16)12(19,20)21/h3-6H,7H2,1-2H3
InChIKeyGOMUOEZNDVPZAE-UHFFFAOYSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.26
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139975004) is [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CS(C)(Cc1ccc(Br)cc1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GOMUOEZNDVPZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF9O3S2/c1-27(2,7-8-3-5-9(14)6-4-8)26-28(24,25)13(22,23)11(17,18)10(15,16)12(19,20)21/h3-6H,7H2,1-2H3.
What are the key properties of [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 531.26 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139975004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).