2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate

C24H37F2O6S- — CID 59248573

IUPAC2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)c1ccc(OCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H38F2O6S/c1-3-20(2)21-14-16-22(17-15-21)31-18-12-10-8-6-4-5-7-9-11-13-19-32-23(27)24(25,26)33(28,29)30/h14-17,20H,3-13,18-19H2,1-2H3,(H,28,29,30)/p-1
InChIKeyUABVZRXDGMAUGW-UHFFFAOYSA-M
MW491.62 g/mol
LogP6.16
Rot. Bonds18

About 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 59248573) has the molecular formula C24H37F2O6S- and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID59248573
Molecular FormulaC24H37F2O6S-
Molecular Weight491.62 g/mol
Exact Mass491.23
IUPAC Name2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)c1ccc(OCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H38F2O6S/c1-3-20(2)21-14-16-22(17-15-21)31-18-12-10-8-6-4-5-7-9-11-13-19-32-23(27)24(25,26)33(28,29)30/h14-17,20H,3-13,18-19H2,1-2H3,(H,28,29,30)/p-1
InChIKeyUABVZRXDGMAUGW-UHFFFAOYSA-M
XLogP6.16
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Entsufon Sodium
CID 23691009
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
ethanesulfonic acid, 2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)-, sodium salt
CID 23678864
Entsufon
CID 18018
sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate
CID 23721160
sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
CID 23721161
sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate
CID 23721162
sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
CID 23721163
[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
CID 15078085
9-[4-(Trifluoromethyl)phenoxy]nonane-1-sulfonic acid
CID 87621109
[3-(2,2-dimethylpropanoyloxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(trifluoromethylsulfonyloxy)phenyl] 2,2-dimethylpropanoate
CID 154722033

Frequently Asked Questions

What is the IUPAC name of 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 59248573) is 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate is CCC(C)c1ccc(OCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is UABVZRXDGMAUGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H38F2O6S/c1-3-20(2)21-14-16-22(17-15-21)31-18-12-10-8-6-4-5-7-9-11-13-19-32-23(27)24(25,26)33(28,29)30/h14-17,20H,3-13,18-19H2,1-2H3,(H,28,29,30)/p-1.
What are the key properties of 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 491.62 g/mol, XLogP of 6.16, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 59248573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).