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

C50H28F68O4S4 — CID 88829064

IUPACbis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC(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)SCCC(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(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)SCCC(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/C50H28F68O4S4/c51-19(52,23(59,60)27(67,68)31(75,76)35(83,84)39(91,92)43(99,100)47(107,108)109)3-7-123-13-15(125-9-5-21(55,56)25(63,64)29(71,72)33(79,80)37(87,88)41(95,96)45(103,104)49(113,114)115)11-121-17(119)1-2-18(120)122-12-16(126-10-6-22(57,58)26(65,66)30(73,74)34(81,82)38(89,90)42(97,98)46(105,106)50(116,117)118)14-124-8-4-20(53,54)24(61,62)28(69,70)32(77,78)36(85,86)40(93,94)44(101,102)48(110,111)112/h1-2,15-16H,3-14H2/b2-1+
InChIKeyJMDSZSGRTGVZKU-OWOJBTEDSA-N
MW2112.90 g/mol
LogP25.90
Rot. Bonds48

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

bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate (PubChem CID 88829064) has the molecular formula C50H28F68O4S4 and a molecular weight of 2112.90 g/mol. Its IUPAC name is bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate
PubChem CID88829064
Molecular FormulaC50H28F68O4S4
Molecular Weight2112.90 g/mol
Exact Mass2111.98
IUPAC Namebis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC(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)SCCC(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(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)SCCC(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/C50H28F68O4S4/c51-19(52,23(59,60)27(67,68)31(75,76)35(83,84)39(91,92)43(99,100)47(107,108)109)3-7-123-13-15(125-9-5-21(55,56)25(63,64)29(71,72)33(79,80)37(87,88)41(95,96)45(103,104)49(113,114)115)11-121-17(119)1-2-18(120)122-12-16(126-10-6-22(57,58)26(65,66)30(73,74)34(81,82)38(89,90)42(97,98)46(105,106)50(116,117)118)14-124-8-4-20(53,54)24(61,62)28(69,70)32(77,78)36(85,86)40(93,94)44(101,102)48(110,111)112/h1-2,15-16H,3-14H2/b2-1+
InChIKeyJMDSZSGRTGVZKU-OWOJBTEDSA-N
XLogP25.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002112.90
LogP ≤ 525.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
The IUPAC name of bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate (CID 88829064) is bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCC(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)SCCC(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(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)SCCC(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(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
The InChIKey is JMDSZSGRTGVZKU-OWOJBTEDSA-N. The full InChI is InChI=1S/C50H28F68O4S4/c51-19(52,23(59,60)27(67,68)31(75,76)35(83,84)39(91,92)43(99,100)47(107,108)109)3-7-123-13-15(125-9-5-21(55,56)25(63,64)29(71,72)33(79,80)37(87,88)41(95,96)45(103,104)49(113,114)115)11-121-17(119)1-2-18(120)122-12-16(126-10-6-22(57,58)26(65,66)30(73,74)34(81,82)38(89,90)42(97,98)46(105,106)50(116,117)118)14-124-8-4-20(53,54)24(61,62)28(69,70)32(77,78)36(85,86)40(93,94)44(101,102)48(110,111)112/h1-2,15-16H,3-14H2/b2-1+.
What are the key properties of bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate?
bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate has a molecular weight of 2112.90 g/mol, XLogP of 25.90, 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(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl] (E)-but-2-enedioate is sourced from PubChem (CID 88829064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).