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

C50H24F72O4S4 — CID 88792683

IUPACbis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC(CSC(F)CC(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)CC(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)CC(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)CC(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/C50H24F72O4S4/c51-13(3-19(55,56)23(63,64)27(71,72)31(79,80)35(87,88)39(95,96)43(103,104)47(111,112)113)127-9-11(129-15(53)5-21(59,60)25(67,68)29(75,76)33(83,84)37(91,92)41(99,100)45(107,108)49(117,118)119)7-125-17(123)1-2-18(124)126-8-12(130-16(54)6-22(61,62)26(69,70)30(77,78)34(85,86)38(93,94)42(101,102)46(109,110)50(120,121)122)10-128-14(52)4-20(57,58)24(65,66)28(73,74)32(81,82)36(89,90)40(97,98)44(105,106)48(114,115)116/h1-2,11-16H,3-10H2/b2-1+
InChIKeyWGSGKFMPKRZDPL-OWOJBTEDSA-N
MW2184.86 g/mol
LogP27.08
Rot. Bonds48

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

bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate (PubChem CID 88792683) has the molecular formula C50H24F72O4S4 and a molecular weight of 2184.86 g/mol. Its IUPAC name is bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate
PubChem CID88792683
Molecular FormulaC50H24F72O4S4
Molecular Weight2184.86 g/mol
Exact Mass2183.94
IUPAC Namebis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC(CSC(F)CC(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)CC(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)CC(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)CC(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/C50H24F72O4S4/c51-13(3-19(55,56)23(63,64)27(71,72)31(79,80)35(87,88)39(95,96)43(103,104)47(111,112)113)127-9-11(129-15(53)5-21(59,60)25(67,68)29(75,76)33(83,84)37(91,92)41(99,100)45(107,108)49(117,118)119)7-125-17(123)1-2-18(124)126-8-12(130-16(54)6-22(61,62)26(69,70)30(77,78)34(85,86)38(93,94)42(101,102)46(109,110)50(120,121)122)10-128-14(52)4-20(57,58)24(65,66)28(73,74)32(81,82)36(89,90)40(97,98)44(105,106)48(114,115)116/h1-2,11-16H,3-10H2/b2-1+
InChIKeyWGSGKFMPKRZDPL-OWOJBTEDSA-N
XLogP27.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002184.86
LogP ≤ 527.08
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(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
The IUPAC name of bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate (CID 88792683) is bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCC(CSC(F)CC(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)CC(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)CC(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)CC(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(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
The InChIKey is WGSGKFMPKRZDPL-OWOJBTEDSA-N. The full InChI is InChI=1S/C50H24F72O4S4/c51-13(3-19(55,56)23(63,64)27(71,72)31(79,80)35(87,88)39(95,96)43(103,104)47(111,112)113)127-9-11(129-15(53)5-21(59,60)25(67,68)29(75,76)33(83,84)37(91,92)41(99,100)45(107,108)49(117,118)119)7-125-17(123)1-2-18(124)126-8-12(130-16(54)6-22(61,62)26(69,70)30(77,78)34(85,86)38(93,94)42(101,102)46(109,110)50(120,121)122)10-128-14(52)4-20(57,58)24(65,66)28(73,74)32(81,82)36(89,90)40(97,98)44(105,106)48(114,115)116/h1-2,11-16H,3-10H2/b2-1+.
What are the key properties of bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
bis[2,3-bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate has a molecular weight of 2184.86 g/mol, XLogP of 27.08, 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(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate is sourced from PubChem (CID 88792683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).