1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid

C12H20F4O4S — CID 176875288

IUPAC1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid
SMILESCC1(OCCCC(F)(F)C(F)(F)S(=O)(=O)O)CCCCC1
InChIInChI=1S/C12H20F4O4S/c1-10(6-3-2-4-7-10)20-9-5-8-11(13,14)12(15,16)21(17,18)19/h2-9H2,1H3,(H,17,18,19)
InChIKeyTXRFVCCAQXWKHP-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.62
Rot. Bonds7

About 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid

1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid (PubChem CID 176875288) has the molecular formula C12H20F4O4S and a molecular weight of 336.35 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid
PubChem CID176875288
Molecular FormulaC12H20F4O4S
Molecular Weight336.35 g/mol
Exact Mass336.10
IUPAC Name1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid
SMILESCC1(OCCCC(F)(F)C(F)(F)S(=O)(=O)O)CCCCC1
InChIInChI=1S/C12H20F4O4S/c1-10(6-3-2-4-7-10)20-9-5-8-11(13,14)12(15,16)21(17,18)19/h2-9H2,1H3,(H,17,18,19)
InChIKeyTXRFVCCAQXWKHP-UHFFFAOYSA-N
XLogP3.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid (CID 176875288) is 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid is CC1(OCCCC(F)(F)C(F)(F)S(=O)(=O)O)CCCCC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid?
The InChIKey is TXRFVCCAQXWKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F4O4S/c1-10(6-3-2-4-7-10)20-9-5-8-11(13,14)12(15,16)21(17,18)19/h2-9H2,1H3,(H,17,18,19).
What are the key properties of 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid?
1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid has a molecular weight of 336.35 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-5-(1-methylcyclohexyl)oxypentane-1-sulfonic acid is sourced from PubChem (CID 176875288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).