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

C50H28F68O4S4 — CID 88792682

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

(E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid (PubChem CID 88792682) has the molecular formula C50H28F68O4S4 and a molecular weight of 2112.90 g/mol. Its IUPAC name is (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid
• PubChem CID: 88792682
• Molecular Formula: C50H28F68O4S4
• Molecular Weight: 2112.90 g/mol
• Exact Mass: 2111.98
• IUPAC Name: (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid
• SMILES: O=C(O)/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)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)=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)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)C(=O)O
• InChI: 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)1-5-123-11-13(125-7-3-21(55,56)25(63,64)29(71,72)33(79,80)37(87,88)41(95,96)45(103,104)49(113,114)115)9-15(17(119)120)16(18(121)122)10-14(126-8-4-22(57,58)26(65,66)30(73,74)34(81,82)38(89,90)42(97,98)46(105,106)50(116,117)118)12-124-6-2-20(53,54)24(61,62)28(69,70)32(77,78)36(85,86)40(93,94)44(101,102)48(110,111)112/h13-14H,1-12H2,(H,119,120)(H,121,122)/b16-15+
• InChIKey: IMQIAHHNRWVLRZ-FOCLMDBBSA-N
• XLogP: 26.50
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2112.90
LogP ≤ 5	26.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid?

The IUPAC name of (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid (CID 88792682) is (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid.

What is the SMILES notation for (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid?

The canonical SMILES for (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid is O=C(O)/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)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)=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)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)C(=O)O.

What is the InChIKey of (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid?

The InChIKey is IMQIAHHNRWVLRZ-FOCLMDBBSA-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)1-5-123-11-13(125-7-3-21(55,56)25(63,64)29(71,72)33(79,80)37(87,88)41(95,96)45(103,104)49(113,114)115)9-15(17(119)120)16(18(121)122)10-14(126-8-4-22(57,58)26(65,66)30(73,74)34(81,82)38(89,90)42(97,98)46(105,106)50(116,117)118)12-124-6-2-20(53,54)24(61,62)28(69,70)32(77,78)36(85,86)40(93,94)44(101,102)48(110,111)112/h13-14H,1-12H2,(H,119,120)(H,121,122)/b16-15+.

What are the key properties of (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid?

(E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid has a molecular weight of 2112.90 g/mol, XLogP of 26.50, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,3-bis[2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propyl]but-2-enedioic acid is sourced from PubChem (CID 88792682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).