7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid

C9H15F6NO3S — CID 102025506

IUPAC7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15F6NO3S/c10-8(11,12)16(9(13,14)15)6-4-2-1-3-5-7-20(17,18)19/h1-7H2,(H,17,18,19)
InChIKeyQLOBEADQZFKRQD-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.17
Rot. Bonds8

About 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid

7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid (PubChem CID 102025506) has the molecular formula C9H15F6NO3S and a molecular weight of 331.28 g/mol. Its IUPAC name is 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid.

Molecular Properties

Compound Name7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid
PubChem CID102025506
Molecular FormulaC9H15F6NO3S
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H15F6NO3S/c10-8(11,12)16(9(13,14)15)6-4-2-1-3-5-7-20(17,18)19/h1-7H2,(H,17,18,19)
InChIKeyQLOBEADQZFKRQD-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid?
The IUPAC name of 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid (CID 102025506) is 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid.
What is the SMILES notation for 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid?
The canonical SMILES for 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid is O=S(=O)(O)CCCCCCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid?
The InChIKey is QLOBEADQZFKRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F6NO3S/c10-8(11,12)16(9(13,14)15)6-4-2-1-3-5-7-20(17,18)19/h1-7H2,(H,17,18,19).
What are the key properties of 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid?
7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid has a molecular weight of 331.28 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid is sourced from PubChem (CID 102025506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).