sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate

C14H15F5N3NaO3S — CID 153475477

IUPACsodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate
SMILESCC(F)(F)CC(F)(F)C(C)(F)CC(N=[N+]=[N-])c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H16F5N3O3S.Na/c1-12(15,14(18,19)8-13(2,16)17)7-11(21-22-20)9-3-5-10(6-4-9)26(23,24)25;/h3-6,11H,7-8H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyOQIAONDDDKFATG-UHFFFAOYSA-M
MW423.34 g/mol
LogP1.75
Rot. Bonds8

About sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate

sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate (PubChem CID 153475477) has the molecular formula C14H15F5N3NaO3S and a molecular weight of 423.34 g/mol. Its IUPAC name is sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate
PubChem CID153475477
Molecular FormulaC14H15F5N3NaO3S
Molecular Weight423.34 g/mol
Exact Mass423.07
IUPAC Namesodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate
SMILESCC(F)(F)CC(F)(F)C(C)(F)CC(N=[N+]=[N-])c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H16F5N3O3S.Na/c1-12(15,14(18,19)8-13(2,16)17)7-11(21-22-20)9-3-5-10(6-4-9)26(23,24)25;/h3-6,11H,7-8H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChIKeyOQIAONDDDKFATG-UHFFFAOYSA-M
XLogP1.75
TPSA105.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(Heptadecafluorooctane-1-sulfonylamino)-methyl]-benzenesulfonamide
CID 10675931
1-(1-Azidoethyl)-4-(pentafluorothio)benzene
CID 122549982
4-methyl-N-(2,2,2-trifluoro-1-phenylethyl)benzenesulfonamide
CID 10758715
4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzene-1-sulfonamide
CID 102423207
4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzene-1-sulfonyl chloride
CID 131387026
4-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-N,N-diethylbenzenesulfonamide
CID 24996616
1-[(2S)-2-azido-3-fluoropropyl]-4-methylsulfonylbenzene
CID 59667762
1-(2-Azido-3-fluoropropyl)-4-methylsulfonylbenzene
CID 72352488
4,4,5,5,5-Pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate
CID 87719201
4-methyl-N-[[3-(trifluoromethyl)phenyl]methylimino]benzenesulfonamide
CID 90864588
2-Methyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride
CID 140174774
4,4,5,5,5-Pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate
CID 143655208

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate?
The IUPAC name of sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate (CID 153475477) is sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate?
The canonical SMILES for sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate is CC(F)(F)CC(F)(F)C(C)(F)CC(N=[N+]=[N-])c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate?
The InChIKey is OQIAONDDDKFATG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F5N3O3S.Na/c1-12(15,14(18,19)8-13(2,16)17)7-11(21-22-20)9-3-5-10(6-4-9)26(23,24)25;/h3-6,11H,7-8H2,1-2H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate?
sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate has a molecular weight of 423.34 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate is sourced from PubChem (CID 153475477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).