bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate

C61H74F8O18S4 — CID 138567012

IUPACbis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate
SMILESCCCCOCC(C)OS(=O)(=O)c1ccc2c(OC3=C(F)C(F)C(C)(c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COCCCC)cc6cc(S(=O)(=O)OC(C)COCCCC)ccc56)c(F)c4F)C(F)=C3F)cc(S(=O)(=O)OC(C)COCCCC)cc2c1
InChIInChI=1S/C61H74F8O18S4/c1-10-14-22-78-32-36(5)84-88(70,71)42-18-20-46-40(26-42)28-44(90(74,75)86-38(7)34-80-24-16-12-3)30-48(46)82-57-53(64)51(62)50(52(63)54(57)65)61(9)59(68)55(66)58(56(67)60(61)69)83-49-31-45(91(76,77)87-39(8)35-81-25-17-13-4)29-41-27-43(19-21-47(41)49)89(72,73)85-37(6)33-79-23-15-11-2/h18-21,26-31,36-39,59H,10-17,22-25,32-35H2,1-9H3
InChIKeyOPMLKZRWZYGXQO-UHFFFAOYSA-N
MW1375.50 g/mol
LogP14.00
Rot. Bonds37

About bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate

bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate (PubChem CID 138567012) has the molecular formula C61H74F8O18S4 and a molecular weight of 1375.50 g/mol. Its IUPAC name is bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namebis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate
PubChem CID138567012
Molecular FormulaC61H74F8O18S4
Molecular Weight1375.50 g/mol
Exact Mass1374.36
IUPAC Namebis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate
SMILESCCCCOCC(C)OS(=O)(=O)c1ccc2c(OC3=C(F)C(F)C(C)(c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COCCCC)cc6cc(S(=O)(=O)OC(C)COCCCC)ccc56)c(F)c4F)C(F)=C3F)cc(S(=O)(=O)OC(C)COCCCC)cc2c1
InChIInChI=1S/C61H74F8O18S4/c1-10-14-22-78-32-36(5)84-88(70,71)42-18-20-46-40(26-42)28-44(90(74,75)86-38(7)34-80-24-16-12-3)30-48(46)82-57-53(64)51(62)50(52(63)54(57)65)61(9)59(68)55(66)58(56(67)60(61)69)83-49-31-45(91(76,77)87-39(8)35-81-25-17-13-4)29-41-27-43(19-21-47(41)49)89(72,73)85-37(6)33-79-23-15-11-2/h18-21,26-31,36-39,59H,10-17,22-25,32-35H2,1-9H3
InChIKeyOPMLKZRWZYGXQO-UHFFFAOYSA-N
XLogP14.00
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.50
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate?
The IUPAC name of bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate (CID 138567012) is bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate.
What is the SMILES notation for bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate?
The canonical SMILES for bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate is CCCCOCC(C)OS(=O)(=O)c1ccc2c(OC3=C(F)C(F)C(C)(c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COCCCC)cc6cc(S(=O)(=O)OC(C)COCCCC)ccc56)c(F)c4F)C(F)=C3F)cc(S(=O)(=O)OC(C)COCCCC)cc2c1.
What is the InChIKey of bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate?
The InChIKey is OPMLKZRWZYGXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74F8O18S4/c1-10-14-22-78-32-36(5)84-88(70,71)42-18-20-46-40(26-42)28-44(90(74,75)86-38(7)34-80-24-16-12-3)30-48(46)82-57-53(64)51(62)50(52(63)54(57)65)61(9)59(68)55(66)58(56(67)60(61)69)83-49-31-45(91(76,77)87-39(8)35-81-25-17-13-4)29-41-27-43(19-21-47(41)49)89(72,73)85-37(6)33-79-23-15-11-2/h18-21,26-31,36-39,59H,10-17,22-25,32-35H2,1-9H3.
What are the key properties of bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate?
bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate has a molecular weight of 1375.50 g/mol, XLogP of 14.00, 37 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-butoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl]oxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 138567012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).