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

C68H54F8O18S4 — CID 138627719

IUPACbis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
SMILESCC(COc1ccccc1)OS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COc6ccccc6)cc6cc(S(=O)(=O)OC(C)COc7ccccc7)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OC(C)COc3ccccc3)cc2c1
InChIInChI=1S/C68H54F8O18S4/c1-39(35-85-45-17-9-5-10-18-45)91-95(77,78)49-25-27-53-43(29-49)31-51(97(81,82)93-41(3)37-87-47-21-13-7-14-22-47)33-55(53)89-67-63(73)59(69)57(60(70)64(67)74)58-61(71)65(75)68(66(76)62(58)72)90-56-34-52(98(83,84)94-42(4)38-88-48-23-15-8-16-24-48)32-44-30-50(26-28-54(44)56)96(79,80)92-40(2)36-86-46-19-11-6-12-20-46/h5-34,39-42H,35-38H2,1-4H3
InChIKeyBMBBGKGJGVWNJB-UHFFFAOYSA-N
MW1439.41 g/mol
LogP15.05
Rot. Bonds29

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

bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate (PubChem CID 138627719) has the molecular formula C68H54F8O18S4 and a molecular weight of 1439.41 g/mol. Its IUPAC name is bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namebis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
PubChem CID138627719
Molecular FormulaC68H54F8O18S4
Molecular Weight1439.41 g/mol
Exact Mass1438.21
IUPAC Namebis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
SMILESCC(COc1ccccc1)OS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COc6ccccc6)cc6cc(S(=O)(=O)OC(C)COc7ccccc7)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OC(C)COc3ccccc3)cc2c1
InChIInChI=1S/C68H54F8O18S4/c1-39(35-85-45-17-9-5-10-18-45)91-95(77,78)49-25-27-53-43(29-49)31-51(97(81,82)93-41(3)37-87-47-21-13-7-14-22-47)33-55(53)89-67-63(73)59(69)57(60(70)64(67)74)58-61(71)65(75)68(66(76)62(58)72)90-56-34-52(98(83,84)94-42(4)38-88-48-23-15-8-16-24-48)32-44-30-50(26-28-54(44)56)96(79,80)92-40(2)36-86-46-19-11-6-12-20-46/h5-34,39-42H,35-38H2,1-4H3
InChIKeyBMBBGKGJGVWNJB-UHFFFAOYSA-N
XLogP15.05
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.41
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
The IUPAC name of bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate (CID 138627719) is bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)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(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
The canonical SMILES for bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate is CC(COc1ccccc1)OS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COc6ccccc6)cc6cc(S(=O)(=O)OC(C)COc7ccccc7)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OC(C)COc3ccccc3)cc2c1.
What is the InChIKey of bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
The InChIKey is BMBBGKGJGVWNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54F8O18S4/c1-39(35-85-45-17-9-5-10-18-45)91-95(77,78)49-25-27-53-43(29-49)31-51(97(81,82)93-41(3)37-87-47-21-13-7-14-22-47)33-55(53)89-67-63(73)59(69)57(60(70)64(67)74)58-61(71)65(75)68(66(76)62(58)72)90-56-34-52(98(83,84)94-42(4)38-88-48-23-15-8-16-24-48)32-44-30-50(26-28-54(44)56)96(79,80)92-40(2)36-86-46-19-11-6-12-20-46/h5-34,39-42H,35-38H2,1-4H3.
What are the key properties of bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate has a molecular weight of 1439.41 g/mol, XLogP of 15.05, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-phenoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate is sourced from PubChem (CID 138627719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).