1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid

C132H154F6O26S2 — CID 87413286

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(OC(=O)COc1cccc2c(O)c(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc4)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c3CCc3ccc4c(OCC(=O)OC(C)(C)C5CCCCC5)cccc4c3O)ccc12)C1CCCCC1
InChIInChI=1S/C132H154F6O26S2/c1-125(2,88-31-16-11-17-32-88)159-115(139)77-154-110-46-26-41-105-100(110)72-59-83(120(105)144)54-67-95-94(66-53-82-51-64-93(65-52-82)164-166(152,153)132(137,138)130(133,134)131(135,136)165(149,150)151)96(68-55-84-60-73-101-106(121(84)145)42-27-47-111(101)155-78-116(140)160-126(3,4)89-33-18-12-19-34-89)98(70-57-86-62-75-103-108(123(86)147)44-29-49-113(103)157-80-118(142)162-128(7,8)91-37-22-14-23-38-91)99(71-58-87-63-76-104-109(124(87)148)45-30-50-114(104)158-81-119(143)163-129(9,10)92-39-24-15-25-40-92)97(95)69-56-85-61-74-102-107(122(85)146)43-28-48-112(102)156-79-117(141)161-127(5,6)90-35-20-13-21-36-90/h26-30,41-52,59-65,72-76,88-92,144-148H,11-25,31-40,53-58,66-71,77-81H2,1-10H3,(H,149,150,151)
InChIKeyINWYCLGXLVYQNX-UHFFFAOYSA-N
MW2334.78 g/mol
LogP28.51
Rot. Bonds49

About 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 87413286) has the molecular formula C132H154F6O26S2 and a molecular weight of 2334.78 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
PubChem CID87413286
Molecular FormulaC132H154F6O26S2
Molecular Weight2334.78 g/mol
Exact Mass2333.01
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(OC(=O)COc1cccc2c(O)c(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc4)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c3CCc3ccc4c(OCC(=O)OC(C)(C)C5CCCCC5)cccc4c3O)ccc12)C1CCCCC1
InChIInChI=1S/C132H154F6O26S2/c1-125(2,88-31-16-11-17-32-88)159-115(139)77-154-110-46-26-41-105-100(110)72-59-83(120(105)144)54-67-95-94(66-53-82-51-64-93(65-52-82)164-166(152,153)132(137,138)130(133,134)131(135,136)165(149,150)151)96(68-55-84-60-73-101-106(121(84)145)42-27-47-111(101)155-78-116(140)160-126(3,4)89-33-18-12-19-34-89)98(70-57-86-62-75-103-108(123(86)147)44-29-49-113(103)157-80-118(142)162-128(7,8)91-37-22-14-23-38-91)99(71-58-87-63-76-104-109(124(87)148)45-30-50-114(104)158-81-119(143)163-129(9,10)92-39-24-15-25-40-92)97(95)69-56-85-61-74-102-107(122(85)146)43-28-48-112(102)156-79-117(141)161-127(5,6)90-35-20-13-21-36-90/h26-30,41-52,59-65,72-76,88-92,144-148H,11-25,31-40,53-58,66-71,77-81H2,1-10H3,(H,149,150,151)
InChIKeyINWYCLGXLVYQNX-UHFFFAOYSA-N
XLogP28.51
TPSA376.54 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002334.78
LogP ≤ 528.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid (CID 87413286) is 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid is CC(C)(OC(=O)COc1cccc2c(O)c(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc4)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c3CCc3ccc4c(OCC(=O)OC(C)(C)C5CCCCC5)cccc4c3O)ccc12)C1CCCCC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is INWYCLGXLVYQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H154F6O26S2/c1-125(2,88-31-16-11-17-32-88)159-115(139)77-154-110-46-26-41-105-100(110)72-59-83(120(105)144)54-67-95-94(66-53-82-51-64-93(65-52-82)164-166(152,153)132(137,138)130(133,134)131(135,136)165(149,150)151)96(68-55-84-60-73-101-106(121(84)145)42-27-47-111(101)155-78-116(140)160-126(3,4)89-33-18-12-19-34-89)98(70-57-86-62-75-103-108(123(86)147)44-29-49-113(103)157-80-118(142)162-128(7,8)91-37-22-14-23-38-91)99(71-58-87-63-76-104-109(124(87)148)45-30-50-114(104)158-81-119(143)163-129(9,10)92-39-24-15-25-40-92)97(95)69-56-85-61-74-102-107(122(85)146)43-28-48-112(102)156-79-117(141)161-127(5,6)90-35-20-13-21-36-90/h26-30,41-52,59-65,72-76,88-92,144-148H,11-25,31-40,53-58,66-71,77-81H2,1-10H3,(H,149,150,151).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 2334.78 g/mol, XLogP of 28.51, 49 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-[2-[2,3,4,5,6-pentakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]phenyl]ethyl]phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 87413286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).