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

C44H28F34O4S2 — CID 58027761

IUPACbis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate
SMILESCc1cccc(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)c1OC(=O)c1ccc(C(=O)Oc2c(C)cccc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C44H28F34O4S2/c1-19-5-3-7-23(17-83-15-13-29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)25(19)81-27(79)21-9-11-22(12-10-21)28(80)82-26-20(2)6-4-8-24(26)18-84-16-14-30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h3-12H,13-18H2,1-2H3
InChIKeyWOVPTKATUVHNJR-UHFFFAOYSA-N
MW1330.77 g/mol
LogP18.01
Rot. Bonds26

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

bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate (PubChem CID 58027761) has the molecular formula C44H28F34O4S2 and a molecular weight of 1330.77 g/mol. Its IUPAC name is bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate
PubChem CID58027761
Molecular FormulaC44H28F34O4S2
Molecular Weight1330.77 g/mol
Exact Mass1330.09
IUPAC Namebis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate
SMILESCc1cccc(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)c1OC(=O)c1ccc(C(=O)Oc2c(C)cccc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C44H28F34O4S2/c1-19-5-3-7-23(17-83-15-13-29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)25(19)81-27(79)21-9-11-22(12-10-21)28(80)82-26-20(2)6-4-8-24(26)18-84-16-14-30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h3-12H,13-18H2,1-2H3
InChIKeyWOVPTKATUVHNJR-UHFFFAOYSA-N
XLogP18.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.77
LogP ≤ 518.01
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[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate (CID 58027761) is bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate is Cc1cccc(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)c1OC(=O)c1ccc(C(=O)Oc2c(C)cccc2CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate?
The InChIKey is WOVPTKATUVHNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F34O4S2/c1-19-5-3-7-23(17-83-15-13-29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)25(19)81-27(79)21-9-11-22(12-10-21)28(80)82-26-20(2)6-4-8-24(26)18-84-16-14-30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h3-12H,13-18H2,1-2H3.
What are the key properties of bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate?
bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate has a molecular weight of 1330.77 g/mol, XLogP of 18.01, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58027761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).