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

C48H46F8O18S4 — CID 138567032

IUPACbis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
SMILESCOCC(C)OS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COC)cc6cc(S(=O)(=O)OC(C)COC)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OC(C)COC)cc2c1
InChIInChI=1S/C48H46F8O18S4/c1-23(19-65-5)71-75(57,58)29-9-11-33-27(13-29)15-31(77(61,62)73-25(3)21-67-7)17-35(33)69-47-43(53)39(49)37(40(50)44(47)54)38-41(51)45(55)48(46(56)42(38)52)70-36-18-32(78(63,64)74-26(4)22-68-8)16-28-14-30(10-12-34(28)36)76(59,60)72-24(2)20-66-6/h9-18,23-26H,19-22H2,1-8H3
InChIKeyXOCIIXJRTJXEIR-UHFFFAOYSA-N
MW1191.13 g/mol
LogP9.32
Rot. Bonds25

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

bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate (PubChem CID 138567032) has the molecular formula C48H46F8O18S4 and a molecular weight of 1191.13 g/mol. Its IUPAC name is bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-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-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
PubChem CID138567032
Molecular FormulaC48H46F8O18S4
Molecular Weight1191.13 g/mol
Exact Mass1190.14
IUPAC Namebis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate
SMILESCOCC(C)OS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COC)cc6cc(S(=O)(=O)OC(C)COC)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OC(C)COC)cc2c1
InChIInChI=1S/C48H46F8O18S4/c1-23(19-65-5)71-75(57,58)29-9-11-33-27(13-29)15-31(77(61,62)73-25(3)21-67-7)17-35(33)69-47-43(53)39(49)37(40(50)44(47)54)38-41(51)45(55)48(46(56)42(38)52)70-36-18-32(78(63,64)74-26(4)22-68-8)16-28-14-30(10-12-34(28)36)76(59,60)72-24(2)20-66-6/h9-18,23-26H,19-22H2,1-8H3
InChIKeyXOCIIXJRTJXEIR-UHFFFAOYSA-N
XLogP9.32
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.13
LogP ≤ 59.32
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-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-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-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate (CID 138567032) is bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-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-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-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-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate is COCC(C)OS(=O)(=O)c1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)OC(C)COC)cc6cc(S(=O)(=O)OC(C)COC)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)OC(C)COC)cc2c1.
What is the InChIKey of bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
The InChIKey is XOCIIXJRTJXEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F8O18S4/c1-23(19-65-5)71-75(57,58)29-9-11-33-27(13-29)15-31(77(61,62)73-25(3)21-67-7)17-35(33)69-47-43(53)39(49)37(40(50)44(47)54)38-41(51)45(55)48(46(56)42(38)52)70-36-18-32(78(63,64)74-26(4)22-68-8)16-28-14-30(10-12-34(28)36)76(59,60)72-24(2)20-66-6/h9-18,23-26H,19-22H2,1-8H3.
What are the key properties of bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-2-yloxysulfonyl)naphthalen-1-yl]oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonate?
bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-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 1191.13 g/mol, XLogP of 9.32, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxypropan-2-yl) 4-[4-[4-[3,6-bis(1-methoxypropan-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 138567032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).