1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene

C18H13F17O3S — CID 54588144

IUPAC1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
SMILES[13CH3]S(=O)(=O)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H13F17O3S/c1-39(36,37)10-5-3-9(4-6-10)38-8-2-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,2,7-8H2,1H3/i1+1
InChIKeyVKADLAWILRQTHJ-OUBTZVSYSA-N
MW633.32 g/mol
LogP7.26
Rot. Bonds12

About 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene (PubChem CID 54588144) has the molecular formula C18H13F17O3S and a molecular weight of 633.32 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene.

Molecular Properties

Compound Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
PubChem CID54588144
Molecular FormulaC18H13F17O3S
Molecular Weight633.32 g/mol
Exact Mass633.03
IUPAC Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
SMILES[13CH3]S(=O)(=O)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H13F17O3S/c1-39(36,37)10-5-3-9(4-6-10)38-8-2-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,2,7-8H2,1H3/i1+1
InChIKeyVKADLAWILRQTHJ-OUBTZVSYSA-N
XLogP7.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.32
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 86232636
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2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
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1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
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1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)-4-pentoxybenzene
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4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
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2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
CID 64807315
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
CID 150363489
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
2,2-dimethyl-6-(4-methylsulfonylphenoxy)hexan-1-amine
CID 106708655
[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 57328160

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene?
The IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene (CID 54588144) is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene.
What is the SMILES notation for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene?
The canonical SMILES for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene is [13CH3]S(=O)(=O)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene?
The InChIKey is VKADLAWILRQTHJ-OUBTZVSYSA-N. The full InChI is InChI=1S/C18H13F17O3S/c1-39(36,37)10-5-3-9(4-6-10)38-8-2-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-6H,2,7-8H2,1H3/i1+1.
What are the key properties of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene?
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene has a molecular weight of 633.32 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene is sourced from PubChem (CID 54588144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).