2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol

C39H21F51OS3 — CID 58027799

IUPAC2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol
SMILESOc1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H21F51OS3/c40-16(41,19(46,47)22(52,53)25(58,59)28(64,65)31(70,71)34(76,77)37(82,83)84)1-4-92-9-12-7-13(10-93-5-2-17(42,43)20(48,49)23(54,55)26(60,61)29(66,67)32(72,73)35(78,79)38(85,86)87)15(91)14(8-12)11-94-6-3-18(44,45)21(50,51)24(56,57)27(62,63)30(68,69)33(74,75)36(80,81)39(88,89)90/h7-8,91H,1-6,9-11H2
InChIKeyJVGXELJFXVPBJU-UHFFFAOYSA-N
MW1570.70 g/mol
LogP21.29
Rot. Bonds33

About 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol

2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol (PubChem CID 58027799) has the molecular formula C39H21F51OS3 and a molecular weight of 1570.70 g/mol. Its IUPAC name is 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol
PubChem CID58027799
Molecular FormulaC39H21F51OS3
Molecular Weight1570.70 g/mol
Exact Mass1569.99
IUPAC Name2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol
SMILESOc1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C39H21F51OS3/c40-16(41,19(46,47)22(52,53)25(58,59)28(64,65)31(70,71)34(76,77)37(82,83)84)1-4-92-9-12-7-13(10-93-5-2-17(42,43)20(48,49)23(54,55)26(60,61)29(66,67)32(72,73)35(78,79)38(85,86)87)15(91)14(8-12)11-94-6-3-18(44,45)21(50,51)24(56,57)27(62,63)30(68,69)33(74,75)36(80,81)39(88,89)90/h7-8,91H,1-6,9-11H2
InChIKeyJVGXELJFXVPBJU-UHFFFAOYSA-N
XLogP21.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001570.70
LogP ≤ 521.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol?
The IUPAC name of 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol (CID 58027799) is 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol.
What is the SMILES notation for 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol?
The canonical SMILES for 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol is Oc1c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol?
The InChIKey is JVGXELJFXVPBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21F51OS3/c40-16(41,19(46,47)22(52,53)25(58,59)28(64,65)31(70,71)34(76,77)37(82,83)84)1-4-92-9-12-7-13(10-93-5-2-17(42,43)20(48,49)23(54,55)26(60,61)29(66,67)32(72,73)35(78,79)38(85,86)87)15(91)14(8-12)11-94-6-3-18(44,45)21(50,51)24(56,57)27(62,63)30(68,69)33(74,75)36(80,81)39(88,89)90/h7-8,91H,1-6,9-11H2.
What are the key properties of 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol?
2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol has a molecular weight of 1570.70 g/mol, XLogP of 21.29, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)phenol is sourced from PubChem (CID 58027799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).