fluoroform;tris(2-tert-butylphenyl)sulfanium

C31H40F3S+ — CID 159444626

IUPACfluoroform;tris(2-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.FC(F)F
InChIInChI=1S/C30H39S.CHF3/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;2-1(3)4/h10-21H,1-9H3;1H/q+1;
InChIKeyLSPNHAJWQMXLPN-UHFFFAOYSA-N
MW501.72 g/mol
LogP9.85
Rot. Bonds3

About fluoroform;tris(2-tert-butylphenyl)sulfanium

fluoroform;tris(2-tert-butylphenyl)sulfanium (PubChem CID 159444626) has the molecular formula C31H40F3S+ and a molecular weight of 501.72 g/mol. Its IUPAC name is fluoroform;tris(2-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Namefluoroform;tris(2-tert-butylphenyl)sulfanium
PubChem CID159444626
Molecular FormulaC31H40F3S+
Molecular Weight501.72 g/mol
Exact Mass501.28
IUPAC Namefluoroform;tris(2-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.FC(F)F
InChIInChI=1S/C30H39S.CHF3/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;2-1(3)4/h10-21H,1-9H3;1H/q+1;
InChIKeyLSPNHAJWQMXLPN-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoroform;tris(2-tert-butylphenyl)sulfanium?
The IUPAC name of fluoroform;tris(2-tert-butylphenyl)sulfanium (CID 159444626) is fluoroform;tris(2-tert-butylphenyl)sulfanium.
What is the SMILES notation for fluoroform;tris(2-tert-butylphenyl)sulfanium?
The canonical SMILES for fluoroform;tris(2-tert-butylphenyl)sulfanium is CC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.FC(F)F.
What is the InChIKey of fluoroform;tris(2-tert-butylphenyl)sulfanium?
The InChIKey is LSPNHAJWQMXLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39S.CHF3/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;2-1(3)4/h10-21H,1-9H3;1H/q+1;.
What are the key properties of fluoroform;tris(2-tert-butylphenyl)sulfanium?
fluoroform;tris(2-tert-butylphenyl)sulfanium has a molecular weight of 501.72 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;tris(2-tert-butylphenyl)sulfanium is sourced from PubChem (CID 159444626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).