bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate

C64H78F8O14S4 — CID 138564335

IUPACbis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
SMILESCCCCC(CC)COS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OCC(CC)CCCC)cc6cc(S(=O)(=O)OCC(CC)CCCC)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OCC(CC)CCCC)cc2c1
InChIInChI=1S/C64H78F8O14S4/c1-9-17-21-39(13-5)35-81-87(73,74)45-25-27-49-43(29-45)31-47(89(77,78)83-37-41(15-7)23-19-11-3)33-51(49)85-63-59(69)55(65)53(56(66)60(63)70)54-57(67)61(71)64(62(72)58(54)68)86-52-34-48(90(79,80)84-38-42(16-8)24-20-12-4)32-44-30-46(26-28-50(44)52)88(75,76)82-36-40(14-6)22-18-10-2/h25-34,39-42H,9-24,35-38H2,1-8H3
InChIKeyQNKDWJAANAAIEM-UHFFFAOYSA-N
MW1351.57 g/mol
LogP18.04
Rot. Bonds37

About bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate

bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate (PubChem CID 138564335) has the molecular formula C64H78F8O14S4 and a molecular weight of 1351.57 g/mol. Its IUPAC name is bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
PubChem CID138564335
Molecular FormulaC64H78F8O14S4
Molecular Weight1351.57 g/mol
Exact Mass1350.41
IUPAC Namebis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
SMILESCCCCC(CC)COS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OCC(CC)CCCC)cc6cc(S(=O)(=O)OCC(CC)CCCC)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OCC(CC)CCCC)cc2c1
InChIInChI=1S/C64H78F8O14S4/c1-9-17-21-39(13-5)35-81-87(73,74)45-25-27-49-43(29-45)31-47(89(77,78)83-37-41(15-7)23-19-11-3)33-51(49)85-63-59(69)55(65)53(56(66)60(63)70)54-57(67)61(71)64(62(72)58(54)68)86-52-34-48(90(79,80)84-38-42(16-8)24-20-12-4)32-44-30-46(26-28-50(44)52)88(75,76)82-36-40(14-6)22-18-10-2/h25-34,39-42H,9-24,35-38H2,1-8H3
InChIKeyQNKDWJAANAAIEM-UHFFFAOYSA-N
XLogP18.04
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.57
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
The IUPAC name of bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate (CID 138564335) is bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate.
What is the SMILES notation for bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
The canonical SMILES for bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate is CCCCC(CC)COS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OCC(CC)CCCC)cc6cc(S(=O)(=O)OCC(CC)CCCC)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OCC(CC)CCCC)cc2c1.
What is the InChIKey of bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
The InChIKey is QNKDWJAANAAIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78F8O14S4/c1-9-17-21-39(13-5)35-81-87(73,74)45-25-27-49-43(29-45)31-47(89(77,78)83-37-41(15-7)23-19-11-3)33-51(49)85-63-59(69)55(65)53(56(66)60(63)70)54-57(67)61(71)64(62(72)58(54)68)86-52-34-48(90(79,80)84-38-42(16-8)24-20-12-4)32-44-30-46(26-28-50(44)52)88(75,76)82-36-40(14-6)22-18-10-2/h25-34,39-42H,9-24,35-38H2,1-8H3.
What are the key properties of bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate has a molecular weight of 1351.57 g/mol, XLogP of 18.04, 37 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 4-[4-[4-[3,6-bis(2-ethylhexoxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate is sourced from PubChem (CID 138564335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).