(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate

C10H7F6NO3S — CID 2256008

IUPAC(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H7F6NO3S/c1-6-2-4-7(5-3-6)21(18,19)20-17-8(9(11,12)13)10(14,15)16/h2-5H,1H3
InChIKeyGZKJHNQWQJQANR-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.18
Rot. Bonds3

About (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate

(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate (PubChem CID 2256008) has the molecular formula C10H7F6NO3S and a molecular weight of 335.23 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate
PubChem CID2256008
Molecular FormulaC10H7F6NO3S
Molecular Weight335.23 g/mol
Exact Mass335.01
IUPAC Name(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C10H7F6NO3S/c1-6-2-4-7(5-3-6)21(18,19)20-17-8(9(11,12)13)10(14,15)16/h2-5H,1H3
InChIKeyGZKJHNQWQJQANR-UHFFFAOYSA-N
XLogP3.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate?
The IUPAC name of (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate (CID 2256008) is (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate?
The InChIKey is GZKJHNQWQJQANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO3S/c1-6-2-4-7(5-3-6)21(18,19)20-17-8(9(11,12)13)10(14,15)16/h2-5H,1H3.
What are the key properties of (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate?
(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate has a molecular weight of 335.23 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoropropan-2-ylideneamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 2256008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).