1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C38H46F9N2O10S3- — CID 123477531

IUPAC1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)Nc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cccc12.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C20H18F9N2O8S3.C18H28O2/c1-4-16(2,3)15(32)30-13-9-5-8-12-11(13)7-6-10-14(12)39-42(37,38)19(25,26)17(21,22)18(23,24)40(33,34)31-41(35,36)20(27,28)29;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17/h5-10H,4H2,1-3H3,(H,30,32);10-15,17H,4-9H2,1-3H3/q-1;
InChIKeyBHTZMAJGRJRNFR-UHFFFAOYSA-N
MW957.97 g/mol
LogP10.57
Rot. Bonds17

About 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 123477531) has the molecular formula C38H46F9N2O10S3- and a molecular weight of 957.97 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID123477531
Molecular FormulaC38H46F9N2O10S3-
Molecular Weight957.97 g/mol
Exact Mass957.22
IUPAC Name1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCC(C)(C)C(=O)Nc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cccc12.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1
InChIInChI=1S/C20H18F9N2O8S3.C18H28O2/c1-4-16(2,3)15(32)30-13-9-5-8-12-11(13)7-6-10-14(12)39-42(37,38)19(25,26)17(21,22)18(23,24)40(33,34)31-41(35,36)20(27,28)29;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17/h5-10H,4H2,1-3H3,(H,30,32);10-15,17H,4-9H2,1-3H3/q-1;
InChIKeyBHTZMAJGRJRNFR-UHFFFAOYSA-N
XLogP10.57
TPSA173.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.97
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide with MolForge

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Related Compounds

[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tris(triphenylsulfanium)
CID 161085968
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123592946
tris(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(tert-butyl 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 159046280
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
bis(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(4-butan-2-ylphenol);methane;[4-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,2-dimethylbutanoate;triphenylsulfanium
CID 172938733
1-(1-cyclohexyloxyethoxy)-3-(2,2-dimethylpentan-3-yl)benzene
CID 123335154
tetrakis(4-butan-2-ylbenzenesulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-tert-butylphenyl)sulfanium;(4-methoxyphenyl)iodanium;(3-methoxyphenyl)sulfanium;(4-methoxyphenyl)sulfanium;phenylsulfanium
CID 157095604
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)oxyethoxy]benzene
CID 58939680
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 123477531) is 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CCC(C)(C)C(=O)Nc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cccc12.CCC(C)c1ccc(OC(C)OC2CCCCC2)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is BHTZMAJGRJRNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F9N2O8S3.C18H28O2/c1-4-16(2,3)15(32)30-13-9-5-8-12-11(13)7-6-10-14(12)39-42(37,38)19(25,26)17(21,22)18(23,24)40(33,34)31-41(35,36)20(27,28)29;1-4-14(2)16-10-12-18(13-11-16)20-15(3)19-17-8-6-5-7-9-17/h5-10H,4H2,1-3H3,(H,30,32);10-15,17H,4-9H2,1-3H3/q-1;.
What are the key properties of 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 957.97 g/mol, XLogP of 10.57, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;[3-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 123477531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).