1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride

C6H9FN2O2S — CID 88828278

IUPAC1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESNC1=CCC(N)(S(=O)(=O)F)C=C1
InChIInChI=1S/C6H9FN2O2S/c7-12(10,11)6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2
InChIKeyFMCHFOQSVZALKP-UHFFFAOYSA-N
MW192.22 g/mol
LogP-0.26
Rot. Bonds1

About 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride

1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride (PubChem CID 88828278) has the molecular formula C6H9FN2O2S and a molecular weight of 192.22 g/mol. Its IUPAC name is 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride
PubChem CID88828278
Molecular FormulaC6H9FN2O2S
Molecular Weight192.22 g/mol
Exact Mass192.04
IUPAC Name1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESNC1=CCC(N)(S(=O)(=O)F)C=C1
InChIInChI=1S/C6H9FN2O2S/c7-12(10,11)6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2
InChIKeyFMCHFOQSVZALKP-UHFFFAOYSA-N
XLogP-0.26
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride?
The IUPAC name of 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride (CID 88828278) is 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride.
What is the SMILES notation for 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride?
The canonical SMILES for 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride is NC1=CCC(N)(S(=O)(=O)F)C=C1.
What is the InChIKey of 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride?
The InChIKey is FMCHFOQSVZALKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN2O2S/c7-12(10,11)6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2.
What are the key properties of 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride?
1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride has a molecular weight of 192.22 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminocyclohexa-2,4-diene-1-sulfonyl fluoride is sourced from PubChem (CID 88828278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).