tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate

C30H36F27O4P — CID 139789253

IUPACtris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
SMILESO=P(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H36F27O4P/c31-19(32,22(37,38)25(43,44)28(49,50)51)13-7-1-4-10-16-59-62(58,60-17-11-5-2-8-14-20(33,34)23(39,40)26(45,46)29(52,53)54)61-18-12-6-3-9-15-21(35,36)24(41,42)27(47,48)30(55,56)57/h1-18H2
InChIKeyJALOIOHJJNVKLB-UHFFFAOYSA-N
MW1004.53 g/mol
LogP15.40
Rot. Bonds30

About tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate

tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate (PubChem CID 139789253) has the molecular formula C30H36F27O4P and a molecular weight of 1004.53 g/mol. Its IUPAC name is tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate.

Molecular Properties

Compound Nametris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
PubChem CID139789253
Molecular FormulaC30H36F27O4P
Molecular Weight1004.53 g/mol
Exact Mass1004.19
IUPAC Nametris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
SMILESO=P(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H36F27O4P/c31-19(32,22(37,38)25(43,44)28(49,50)51)13-7-1-4-10-16-59-62(58,60-17-11-5-2-8-14-20(33,34)23(39,40)26(45,46)29(52,53)54)61-18-12-6-3-9-15-21(35,36)24(41,42)27(47,48)30(55,56)57/h1-18H2
InChIKeyJALOIOHJJNVKLB-UHFFFAOYSA-N
XLogP15.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.53
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate with MolForge

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

Launch Full Analysis

Related Compounds

12,12,13,13,14,14,15,15,15-nonafluoropentadecyl dihydrogen phosphate
CID 130302087
tris[(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
CID 135360664
2-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 10009680
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
4-[6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-henicosafluoropentadecoxy(morpholin-4-yl)phosphoryl]morpholine
CID 101354483
4-[12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy(morpholin-4-yl)phosphoryl]morpholine
CID 3077216
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid
CID 11815626
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
12,12,13,13,14,14,15,15,15-nonafluoropentadecylphosphonic acid
CID 22630498
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate
CID 23236693
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecylphosphonic acid
CID 22630520

Frequently Asked Questions

What is the IUPAC name of tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate?
The IUPAC name of tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate (CID 139789253) is tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate.
What is the SMILES notation for tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate?
The canonical SMILES for tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate is O=P(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate?
The InChIKey is JALOIOHJJNVKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F27O4P/c31-19(32,22(37,38)25(43,44)28(49,50)51)13-7-1-4-10-16-59-62(58,60-17-11-5-2-8-14-20(33,34)23(39,40)26(45,46)29(52,53)54)61-18-12-6-3-9-15-21(35,36)24(41,42)27(47,48)30(55,56)57/h1-18H2.
What are the key properties of tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate?
tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate has a molecular weight of 1004.53 g/mol, XLogP of 15.40, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate is sourced from PubChem (CID 139789253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).