4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate

C8H9F9O3S — CID 12016773

IUPAC4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O3S/c1-21(18,19)20-4-2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-4H2,1H3
InChIKeyZYUIPJOZIQWZTM-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.21
Rot. Bonds7

About 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate

4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate (PubChem CID 12016773) has the molecular formula C8H9F9O3S and a molecular weight of 356.21 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
PubChem CID12016773
Molecular FormulaC8H9F9O3S
Molecular Weight356.21 g/mol
Exact Mass356.01
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O3S/c1-21(18,19)20-4-2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-4H2,1H3
InChIKeyZYUIPJOZIQWZTM-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.21
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

Analyze 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
CID 21278208
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfamate
CID 11489625
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
CID 150363489
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy(hydroxy)phosphoryl]methyl]phosphinic acid
CID 11815626
azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 138395093
tris(7,7,8,8,9,9,10,10,10-nonafluorodecyl) phosphate
CID 139789253
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
3-methoxypropyl methanesulfonate
CID 11693963
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate (CID 12016773) is 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate is CS(=O)(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate?
The InChIKey is ZYUIPJOZIQWZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O3S/c1-21(18,19)20-4-2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-4H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate?
4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate has a molecular weight of 356.21 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoroheptyl methanesulfonate is sourced from PubChem (CID 12016773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).