N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

C14H12F17NO2S — CID 21418863

IUPACN-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F17NO2S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35(33,34)32-6-4-2-1-3-5-6/h6,32H,1-5H2
InChIKeyBHWRQVNQTHLHJB-UHFFFAOYSA-N
MW581.29 g/mol
LogP6.21
Rot. Bonds9

About N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (PubChem CID 21418863) has the molecular formula C14H12F17NO2S and a molecular weight of 581.29 g/mol. Its IUPAC name is N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
PubChem CID21418863
Molecular FormulaC14H12F17NO2S
Molecular Weight581.29 g/mol
Exact Mass581.03
IUPAC NameN-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
SMILESO=S(=O)(NC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F17NO2S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35(33,34)32-6-4-2-1-3-5-6/h6,32H,1-5H2
InChIKeyBHWRQVNQTHLHJB-UHFFFAOYSA-N
XLogP6.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.29
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The IUPAC name of N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide (CID 21418863) is N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The canonical SMILES for N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is O=S(=O)(NC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
The InChIKey is BHWRQVNQTHLHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F17NO2S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)35(33,34)32-6-4-2-1-3-5-6/h6,32H,1-5H2.
What are the key properties of N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide?
N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide has a molecular weight of 581.29 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide is sourced from PubChem (CID 21418863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).