bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate

C66H38F68O4S4 — CID 58027748

IUPACbis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate
SMILESCc1cc(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)c(OC(=O)c2ccc(C(=O)Oc3c(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(C)cc3CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(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)c1
InChIInChI=1S/C66H38F68O4S4/c1-23-15-27(19-139-11-7-35(67,68)39(75,76)43(83,84)47(91,92)51(99,100)55(107,108)59(115,116)63(123,124)125)31(28(16-23)20-140-12-8-36(69,70)40(77,78)44(85,86)48(93,94)52(101,102)56(109,110)60(117,118)64(126,127)128)137-33(135)25-3-5-26(6-4-25)34(136)138-32-29(21-141-13-9-37(71,72)41(79,80)45(87,88)49(95,96)53(103,104)57(111,112)61(119,120)65(129,130)131)17-24(2)18-30(32)22-142-14-10-38(73,74)42(81,82)46(89,90)50(97,98)54(105,106)58(113,114)62(121,122)66(132,133)134/h3-6,15-18H,7-14,19-22H2,1-2H3
InChIKeyQLOKJHCICMRCHZ-UHFFFAOYSA-N
MW2315.16 g/mol
LogP31.27
Rot. Bonds48

About bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate

bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate (PubChem CID 58027748) has the molecular formula C66H38F68O4S4 and a molecular weight of 2315.16 g/mol. Its IUPAC name is bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate
PubChem CID58027748
Molecular FormulaC66H38F68O4S4
Molecular Weight2315.16 g/mol
Exact Mass2314.06
IUPAC Namebis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate
SMILESCc1cc(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)c(OC(=O)c2ccc(C(=O)Oc3c(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(C)cc3CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(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)c1
InChIInChI=1S/C66H38F68O4S4/c1-23-15-27(19-139-11-7-35(67,68)39(75,76)43(83,84)47(91,92)51(99,100)55(107,108)59(115,116)63(123,124)125)31(28(16-23)20-140-12-8-36(69,70)40(77,78)44(85,86)48(93,94)52(101,102)56(109,110)60(117,118)64(126,127)128)137-33(135)25-3-5-26(6-4-25)34(136)138-32-29(21-141-13-9-37(71,72)41(79,80)45(87,88)49(95,96)53(103,104)57(111,112)61(119,120)65(129,130)131)17-24(2)18-30(32)22-142-14-10-38(73,74)42(81,82)46(89,90)50(97,98)54(105,106)58(113,114)62(121,122)66(132,133)134/h3-6,15-18H,7-14,19-22H2,1-2H3
InChIKeyQLOKJHCICMRCHZ-UHFFFAOYSA-N
XLogP31.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002315.16
LogP ≤ 531.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate (CID 58027748) is bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate is Cc1cc(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)c(OC(=O)c2ccc(C(=O)Oc3c(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(C)cc3CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(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)c1.
What is the InChIKey of bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate?
The InChIKey is QLOKJHCICMRCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38F68O4S4/c1-23-15-27(19-139-11-7-35(67,68)39(75,76)43(83,84)47(91,92)51(99,100)55(107,108)59(115,116)63(123,124)125)31(28(16-23)20-140-12-8-36(69,70)40(77,78)44(85,86)48(93,94)52(101,102)56(109,110)60(117,118)64(126,127)128)137-33(135)25-3-5-26(6-4-25)34(136)138-32-29(21-141-13-9-37(71,72)41(79,80)45(87,88)49(95,96)53(103,104)57(111,112)61(119,120)65(129,130)131)17-24(2)18-30(32)22-142-14-10-38(73,74)42(81,82)46(89,90)50(97,98)54(105,106)58(113,114)62(121,122)66(132,133)134/h3-6,15-18H,7-14,19-22H2,1-2H3.
What are the key properties of bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate?
bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate has a molecular weight of 2315.16 g/mol, XLogP of 31.27, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-4-methylphenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58027748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).