N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine

C19H17F6NO5S2 — CID 150241307

IUPACN-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine
SMILESCS(=O)(=O)c1ccc(C(C(=NO)C(c2ccc(S(C)(=O)=O)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO5S2/c1-32(28,29)13-7-3-11(4-8-13)15(18(20,21)22)17(26-27)16(19(23,24)25)12-5-9-14(10-6-12)33(2,30)31/h3-10,15-16,27H,1-2H3
InChIKeyFXPAMICPAHWUAP-UHFFFAOYSA-N
MW517.47 g/mol
LogP4.32
Rot. Bonds6

About N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine

N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine (PubChem CID 150241307) has the molecular formula C19H17F6NO5S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine
PubChem CID150241307
Molecular FormulaC19H17F6NO5S2
Molecular Weight517.47 g/mol
Exact Mass517.05
IUPAC NameN-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine
SMILESCS(=O)(=O)c1ccc(C(C(=NO)C(c2ccc(S(C)(=O)=O)cc2)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO5S2/c1-32(28,29)13-7-3-11(4-8-13)15(18(20,21)22)17(26-27)16(19(23,24)25)12-5-9-14(10-6-12)33(2,30)31/h3-10,15-16,27H,1-2H3
InChIKeyFXPAMICPAHWUAP-UHFFFAOYSA-N
XLogP4.32
TPSA100.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
CID 122174175
N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine
CID 150979682
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217912
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171217913
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine?
The IUPAC name of N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine (CID 150241307) is N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine.
What is the SMILES notation for N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine?
The canonical SMILES for N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine is CS(=O)(=O)c1ccc(C(C(=NO)C(c2ccc(S(C)(=O)=O)cc2)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine?
The InChIKey is FXPAMICPAHWUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO5S2/c1-32(28,29)13-7-3-11(4-8-13)15(18(20,21)22)17(26-27)16(19(23,24)25)12-5-9-14(10-6-12)33(2,30)31/h3-10,15-16,27H,1-2H3.
What are the key properties of N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine?
N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine has a molecular weight of 517.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine is sourced from PubChem (CID 150241307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).