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

C46H32F34O4S2 — CID 58027764

IUPACbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] 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)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)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)cc2C)cc1
InChIInChI=1S/C46H32F34O4S2/c1-19-13-23(17-85-11-9-31(47,48)33(51,52)35(55,56)37(59,60)39(63,64)41(67,68)43(71,72)45(75,76)77)14-20(2)27(19)83-29(81)25-5-7-26(8-6-25)30(82)84-28-21(3)15-24(16-22(28)4)18-86-12-10-32(49,50)34(53,54)36(57,58)38(61,62)40(65,66)42(69,70)44(73,74)46(78,79)80/h5-8,13-16H,9-12,17-18H2,1-4H3
InChIKeyKRAOJTZZEZTSDP-UHFFFAOYSA-N
MW1358.82 g/mol
LogP18.62
Rot. Bonds26

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

bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate (PubChem CID 58027764) has the molecular formula C46H32F34O4S2 and a molecular weight of 1358.82 g/mol. Its IUPAC name is bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate
PubChem CID58027764
Molecular FormulaC46H32F34O4S2
Molecular Weight1358.82 g/mol
Exact Mass1358.12
IUPAC Namebis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] 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)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)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)cc2C)cc1
InChIInChI=1S/C46H32F34O4S2/c1-19-13-23(17-85-11-9-31(47,48)33(51,52)35(55,56)37(59,60)39(63,64)41(67,68)43(71,72)45(75,76)77)14-20(2)27(19)83-29(81)25-5-7-26(8-6-25)30(82)84-28-21(3)15-24(16-22(28)4)18-86-12-10-32(49,50)34(53,54)36(57,58)38(61,62)40(65,66)42(69,70)44(73,74)46(78,79)80/h5-8,13-16H,9-12,17-18H2,1-4H3
InChIKeyKRAOJTZZEZTSDP-UHFFFAOYSA-N
XLogP18.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.82
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate (CID 58027764) is bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] 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)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)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)cc2C)cc1.
What is the InChIKey of bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate?
The InChIKey is KRAOJTZZEZTSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F34O4S2/c1-19-13-23(17-85-11-9-31(47,48)33(51,52)35(55,56)37(59,60)39(63,64)41(67,68)43(71,72)45(75,76)77)14-20(2)27(19)83-29(81)25-5-7-26(8-6-25)30(82)84-28-21(3)15-24(16-22(28)4)18-86-12-10-32(49,50)34(53,54)36(57,58)38(61,62)40(65,66)42(69,70)44(73,74)46(78,79)80/h5-8,13-16H,9-12,17-18H2,1-4H3.
What are the key properties of bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate?
bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate has a molecular weight of 1358.82 g/mol, XLogP of 18.62, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-2,6-dimethylphenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58027764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).