dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate

C57H64F8O11S3 — CID 138564362

IUPACdioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OCCCCCCCC)cc6cc(S(=O)(=O)OCCCCCCCC)ccc56)c(F)c4F)c(F)c3F)cc(C)cc2c1
InChIInChI=1S/C57H64F8O11S3/c1-5-8-11-14-17-20-27-72-77(66,67)39-23-25-42-37(32-39)30-36(4)31-44(42)75-56-52(62)48(58)46(49(59)53(56)63)47-50(60)54(64)57(55(65)51(47)61)76-45-35-41(79(70,71)74-29-22-19-16-13-10-7-3)34-38-33-40(24-26-43(38)45)78(68,69)73-28-21-18-15-12-9-6-2/h23-26,30-35H,5-22,27-29H2,1-4H3
InChIKeyREZQBLCLNCGJDF-UHFFFAOYSA-N
MW1173.31 g/mol
LogP16.86
Rot. Bonds32

About dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate

dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate (PubChem CID 138564362) has the molecular formula C57H64F8O11S3 and a molecular weight of 1173.31 g/mol. Its IUPAC name is dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate
PubChem CID138564362
Molecular FormulaC57H64F8O11S3
Molecular Weight1173.31 g/mol
Exact Mass1172.35
IUPAC Namedioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OCCCCCCCC)cc6cc(S(=O)(=O)OCCCCCCCC)ccc56)c(F)c4F)c(F)c3F)cc(C)cc2c1
InChIInChI=1S/C57H64F8O11S3/c1-5-8-11-14-17-20-27-72-77(66,67)39-23-25-42-37(32-39)30-36(4)31-44(42)75-56-52(62)48(58)46(49(59)53(56)63)47-50(60)54(64)57(55(65)51(47)61)76-45-35-41(79(70,71)74-29-22-19-16-13-10-7-3)34-38-33-40(24-26-43(38)45)78(68,69)73-28-21-18-15-12-9-6-2/h23-26,30-35H,5-22,27-29H2,1-4H3
InChIKeyREZQBLCLNCGJDF-UHFFFAOYSA-N
XLogP16.86
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.31
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate?
The IUPAC name of dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate (CID 138564362) is dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate.
What is the SMILES notation for dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate?
The canonical SMILES for dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate is CCCCCCCCOS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OCCCCCCCC)cc6cc(S(=O)(=O)OCCCCCCCC)ccc56)c(F)c4F)c(F)c3F)cc(C)cc2c1.
What is the InChIKey of dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate?
The InChIKey is REZQBLCLNCGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64F8O11S3/c1-5-8-11-14-17-20-27-72-77(66,67)39-23-25-42-37(32-39)30-36(4)31-44(42)75-56-52(62)48(58)46(49(59)53(56)63)47-50(60)54(64)57(55(65)51(47)61)76-45-35-41(79(70,71)74-29-22-19-16-13-10-7-3)34-38-33-40(24-26-43(38)45)78(68,69)73-28-21-18-15-12-9-6-2/h23-26,30-35H,5-22,27-29H2,1-4H3.
What are the key properties of dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate?
dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate has a molecular weight of 1173.31 g/mol, XLogP of 16.86, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate is sourced from PubChem (CID 138564362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).