bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate

C50H12F84O4S4 — CID 173457480

IUPACbis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate
SMILESO=C(C=CC(=O)OCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C50H12F84O4S4/c51-11(52,19(67,68)27(83,84)35(99,100)43(115,116)117)15(59,60)23(75,76)31(91,92)39(107,108)47(127,128)139-5-7(141-49(131,132)41(111,112)33(95,96)25(79,80)17(63,64)13(55,56)21(71,72)29(87,88)37(103,104)45(121,122)123)3-137-9(135)1-2-10(136)138-4-8(142-50(133,134)42(113,114)34(97,98)26(81,82)18(65,66)14(57,58)22(73,74)30(89,90)38(105,106)46(124,125)126)6-140-48(129,130)40(109,110)32(93,94)24(77,78)16(61,62)12(53,54)20(69,70)28(85,86)36(101,102)44(118,119)120/h1-2,7-8H,3-6H2
InChIKeyHUTPAHDZMVEVNW-UHFFFAOYSA-N
MW2400.74 g/mol
LogP29.25
Rot. Bonds48

About bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate

bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate (PubChem CID 173457480) has the molecular formula C50H12F84O4S4 and a molecular weight of 2400.74 g/mol. Its IUPAC name is bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate.

Molecular Properties

Compound Namebis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate
PubChem CID173457480
Molecular FormulaC50H12F84O4S4
Molecular Weight2400.74 g/mol
Exact Mass2399.83
IUPAC Namebis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate
SMILESO=C(C=CC(=O)OCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C50H12F84O4S4/c51-11(52,19(67,68)27(83,84)35(99,100)43(115,116)117)15(59,60)23(75,76)31(91,92)39(107,108)47(127,128)139-5-7(141-49(131,132)41(111,112)33(95,96)25(79,80)17(63,64)13(55,56)21(71,72)29(87,88)37(103,104)45(121,122)123)3-137-9(135)1-2-10(136)138-4-8(142-50(133,134)42(113,114)34(97,98)26(81,82)18(65,66)14(57,58)22(73,74)30(89,90)38(105,106)46(124,125)126)6-140-48(129,130)40(109,110)32(93,94)24(77,78)16(61,62)12(53,54)20(69,70)28(85,86)36(101,102)44(118,119)120/h1-2,7-8H,3-6H2
InChIKeyHUTPAHDZMVEVNW-UHFFFAOYSA-N
XLogP29.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002400.74
LogP ≤ 529.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate?
The IUPAC name of bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate (CID 173457480) is bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate.
What is the SMILES notation for bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate?
The canonical SMILES for bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate is O=C(C=CC(=O)OCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate?
The InChIKey is HUTPAHDZMVEVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H12F84O4S4/c51-11(52,19(67,68)27(83,84)35(99,100)43(115,116)117)15(59,60)23(75,76)31(91,92)39(107,108)47(127,128)139-5-7(141-49(131,132)41(111,112)33(95,96)25(79,80)17(63,64)13(55,56)21(71,72)29(87,88)37(103,104)45(121,122)123)3-137-9(135)1-2-10(136)138-4-8(142-50(133,134)42(113,114)34(97,98)26(81,82)18(65,66)14(57,58)22(73,74)30(89,90)38(105,106)46(124,125)126)6-140-48(129,130)40(109,110)32(93,94)24(77,78)16(61,62)12(53,54)20(69,70)28(85,86)36(101,102)44(118,119)120/h1-2,7-8H,3-6H2.
What are the key properties of bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate?
bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate has a molecular weight of 2400.74 g/mol, XLogP of 29.25, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanyl)propyl] but-2-enedioate is sourced from PubChem (CID 173457480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).