10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol

C37H42F26O3S — CID 16744834

IUPAC10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1cc(COCCCCCCCCCCS)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C37H42F26O3S/c38-26(39,28(42,43)30(46,47)32(50,51)34(54,55)36(58,59)60)13-7-10-16-65-24-19-23(22-64-15-9-5-3-1-2-4-6-12-18-67)20-25(21-24)66-17-11-8-14-27(40,41)29(44,45)31(48,49)33(52,53)35(56,57)37(61,62)63/h19-21,67H,1-18,22H2
InChIKeyVBFXEYIJMODUDU-UHFFFAOYSA-N
MW1060.75 g/mol
LogP15.83
Rot. Bonds32

About 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol

10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol (PubChem CID 16744834) has the molecular formula C37H42F26O3S and a molecular weight of 1060.75 g/mol. Its IUPAC name is 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol.

Molecular Properties

Compound Name10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol
PubChem CID16744834
Molecular FormulaC37H42F26O3S
Molecular Weight1060.75 g/mol
Exact Mass1060.24
IUPAC Name10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1cc(COCCCCCCCCCCS)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C37H42F26O3S/c38-26(39,28(42,43)30(46,47)32(50,51)34(54,55)36(58,59)60)13-7-10-16-65-24-19-23(22-64-15-9-5-3-1-2-4-6-12-18-67)20-25(21-24)66-17-11-8-14-27(40,41)29(44,45)31(48,49)33(52,53)35(56,57)37(61,62)63/h19-21,67H,1-18,22H2
InChIKeyVBFXEYIJMODUDU-UHFFFAOYSA-N
XLogP15.83
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.75
LogP ≤ 515.83
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
CID 16744183
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
CID 101262473
5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol
CID 102066230
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
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
1-(3-bromo-3-phenylpropyl)-3,5-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzene
CID 102086907
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
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate
CID 11446279
2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
CID 102181116
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
1-(6-bromohexoxymethyl)-3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 54771674

Frequently Asked Questions

What is the IUPAC name of 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol?
The IUPAC name of 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol (CID 16744834) is 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol.
What is the SMILES notation for 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol?
The canonical SMILES for 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCOc1cc(COCCCCCCCCCCS)cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol?
The InChIKey is VBFXEYIJMODUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F26O3S/c38-26(39,28(42,43)30(46,47)32(50,51)34(54,55)36(58,59)60)13-7-10-16-65-24-19-23(22-64-15-9-5-3-1-2-4-6-12-18-67)20-25(21-24)66-17-11-8-14-27(40,41)29(44,45)31(48,49)33(52,53)35(56,57)37(61,62)63/h19-21,67H,1-18,22H2.
What are the key properties of 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol?
10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol has a molecular weight of 1060.75 g/mol, XLogP of 15.83, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol is sourced from PubChem (CID 16744834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).