1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide

C19H16F9NO2S2 — CID 88959733

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide
SMILESCN(Cc1ccc(-c2ccc(CS)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H16F9NO2S2/c1-29(33(30,31)19(27,28)17(22,23)16(20,21)18(24,25)26)10-12-2-6-14(7-3-12)15-8-4-13(11-32)5-9-15/h2-9,32H,10-11H2,1H3
InChIKeyHJLNIDPHONYCDG-UHFFFAOYSA-N
MW525.46 g/mol
LogP5.97
Rot. Bonds8

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide (PubChem CID 88959733) has the molecular formula C19H16F9NO2S2 and a molecular weight of 525.46 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide
PubChem CID88959733
Molecular FormulaC19H16F9NO2S2
Molecular Weight525.46 g/mol
Exact Mass525.05
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide
SMILESCN(Cc1ccc(-c2ccc(CS)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H16F9NO2S2/c1-29(33(30,31)19(27,28)17(22,23)16(20,21)18(24,25)26)10-12-2-6-14(7-3-12)15-8-4-13(11-32)5-9-15/h2-9,32H,10-11H2,1H3
InChIKeyHJLNIDPHONYCDG-UHFFFAOYSA-N
XLogP5.97
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide (CID 88959733) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide is CN(Cc1ccc(-c2ccc(CS)cc2)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide?
The InChIKey is HJLNIDPHONYCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F9NO2S2/c1-29(33(30,31)19(27,28)17(22,23)16(20,21)18(24,25)26)10-12-2-6-14(7-3-12)15-8-4-13(11-32)5-9-15/h2-9,32H,10-11H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide has a molecular weight of 525.46 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 88959733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).