butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate

C17H29F4NO4S — CID 56991574

IUPACbutyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate
SMILESC=C(C(=O)OCCCC)C(F)(F)C(F)(F)NS(=O)(=O)CCCCCCCC
InChIInChI=1S/C17H29F4NO4S/c1-4-6-8-9-10-11-13-27(24,25)22-17(20,21)16(18,19)14(3)15(23)26-12-7-5-2/h22H,3-13H2,1-2H3
InChIKeyXAFZLYJFQSDWIL-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.39
Rot. Bonds15

About butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate

butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate (PubChem CID 56991574) has the molecular formula C17H29F4NO4S and a molecular weight of 419.48 g/mol. Its IUPAC name is butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate.

Molecular Properties

Compound Namebutyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate
PubChem CID56991574
Molecular FormulaC17H29F4NO4S
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namebutyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate
SMILESC=C(C(=O)OCCCC)C(F)(F)C(F)(F)NS(=O)(=O)CCCCCCCC
InChIInChI=1S/C17H29F4NO4S/c1-4-6-8-9-10-11-13-27(24,25)22-17(20,21)16(18,19)14(3)15(23)26-12-7-5-2/h22H,3-13H2,1-2H3
InChIKeyXAFZLYJFQSDWIL-UHFFFAOYSA-N
XLogP4.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 2-(hexylsulfonylamino)prop-2-enoate
CID 174510309
butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
CID 175017243
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 3,3,4-tribromo-2-methylidenebutanoate
CID 19901791
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylideneoctanoate
CID 23364330
ditridecyl oxalate
CID 18377796
2-butoxycarbonylprop-2-enoic acid
CID 18618552
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate?
The IUPAC name of butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate (CID 56991574) is butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate.
What is the SMILES notation for butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate?
The canonical SMILES for butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate is C=C(C(=O)OCCCC)C(F)(F)C(F)(F)NS(=O)(=O)CCCCCCCC.
What is the InChIKey of butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate?
The InChIKey is XAFZLYJFQSDWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F4NO4S/c1-4-6-8-9-10-11-13-27(24,25)22-17(20,21)16(18,19)14(3)15(23)26-12-7-5-2/h22H,3-13H2,1-2H3.
What are the key properties of butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate?
butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate has a molecular weight of 419.48 g/mol, XLogP of 4.39, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3,4,4-tetrafluoro-2-methylidene-4-(octylsulfonylamino)butanoate is sourced from PubChem (CID 56991574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).