fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride

C8H27B6ClF6N2O14S — CID 175533713

IUPACfluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride
SMILESCCCCCS(=O)(=O)Cl.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.c1c[nH]cn1
InChIInChI=1S/C5H11ClO2S.C3H4N2.6BFH2O2/c1-2-3-4-5-9(6,7)8;1-2-5-3-4-1;6*2-1(3)4/h2-5H2,1H3;1-3H,(H,4,5);6*3-4H
InChIKeyKURQMCLIXDQXBZ-UHFFFAOYSA-N
MW621.68 g/mol
LogP-4.29
Rot. Bonds4

About fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride

fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride (PubChem CID 175533713) has the molecular formula C8H27B6ClF6N2O14S and a molecular weight of 621.68 g/mol. Its IUPAC name is fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride.

Molecular Properties

Compound Namefluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride
PubChem CID175533713
Molecular FormulaC8H27B6ClF6N2O14S
Molecular Weight621.68 g/mol
Exact Mass622.13
IUPAC Namefluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride
SMILESCCCCCS(=O)(=O)Cl.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.c1c[nH]cn1
InChIInChI=1S/C5H11ClO2S.C3H4N2.6BFH2O2/c1-2-3-4-5-9(6,7)8;1-2-5-3-4-1;6*2-1(3)4/h2-5H2,1H3;1-3H,(H,4,5);6*3-4H
InChIKeyKURQMCLIXDQXBZ-UHFFFAOYSA-N
XLogP-4.29
TPSA305.58 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 5-4.29
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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fluorophosphonic acid;1H-imidazole;4-nonan-4-yloxynonane
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bis(1H-imidazole);propanoic acid
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2-amino-2-butylhexanoic acid;1H-imidazole
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ethyl octanoate;1H-imidazole
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1H-imidazole;tetrahydrochloride
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ethyl pentanoate;1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride?
The IUPAC name of fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride (CID 175533713) is fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride.
What is the SMILES notation for fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride?
The canonical SMILES for fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride is CCCCCS(=O)(=O)Cl.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.OB(O)F.c1c[nH]cn1.
What is the InChIKey of fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride?
The InChIKey is KURQMCLIXDQXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S.C3H4N2.6BFH2O2/c1-2-3-4-5-9(6,7)8;1-2-5-3-4-1;6*2-1(3)4/h2-5H2,1H3;1-3H,(H,4,5);6*3-4H.
What are the key properties of fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride?
fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride has a molecular weight of 621.68 g/mol, XLogP of -4.29, 4 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroboronic acid;1H-imidazole;pentane-1-sulfonyl chloride is sourced from PubChem (CID 175533713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).