(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H13F9O3S2 — CID 87394574

IUPAC(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1ccc(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H13F9O3S2/c1-10(2,3)8-4-6-9(7-5-8)27-26-28(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h4-7H,1-3H3
InChIKeyLWVNFKISSCIRAQ-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.76
Rot. Bonds6

About (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87394574) has the molecular formula C14H13F9O3S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87394574
Molecular FormulaC14H13F9O3S2
Molecular Weight464.37 g/mol
Exact Mass464.02
IUPAC Name(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)c1ccc(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H13F9O3S2/c1-10(2,3)8-4-6-9(7-5-8)27-26-28(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h4-7H,1-3H3
InChIKeyLWVNFKISSCIRAQ-UHFFFAOYSA-N
XLogP5.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87394574) is (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)c1ccc(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LWVNFKISSCIRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F9O3S2/c1-10(2,3)8-4-6-9(7-5-8)27-26-28(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h4-7H,1-3H3.
What are the key properties of (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 464.37 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87394574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).