[(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine

C27H24F4N2O4S — CID 172974002

IUPAC[(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
SMILESCc1ccc(S(=O)(=O)O/N=C2\CCCc3cc(F)cc(F)c32)cc1.O/N=C1\CCCc2cc(F)cc(F)c21
InChIInChI=1S/C17H15F2NO3S.C10H9F2NO/c1-11-5-7-14(8-6-11)24(21,22)23-20-16-4-2-3-12-9-13(18)10-15(19)17(12)16;11-7-4-6-2-1-3-9(13-14)10(6)8(12)5-7/h5-10H,2-4H2,1H3;4-5,14H,1-3H2/b20-16+;13-9+
InChIKeyCSNRISLYNXETLZ-AIWPMZFHSA-N
MW548.56 g/mol
LogP6.20
Rot. Bonds3

About [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine

[(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine (PubChem CID 172974002) has the molecular formula C27H24F4N2O4S and a molecular weight of 548.56 g/mol. Its IUPAC name is [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine.

Molecular Properties

Compound Name[(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
PubChem CID172974002
Molecular FormulaC27H24F4N2O4S
Molecular Weight548.56 g/mol
Exact Mass548.14
IUPAC Name[(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
SMILESCc1ccc(S(=O)(=O)O/N=C2\CCCc3cc(F)cc(F)c32)cc1.O/N=C1\CCCc2cc(F)cc(F)c21
InChIInChI=1S/C17H15F2NO3S.C10H9F2NO/c1-11-5-7-14(8-6-11)24(21,22)23-20-16-4-2-3-12-9-13(18)10-15(19)17(12)16;11-7-4-6-2-1-3-9(13-14)10(6)8(12)5-7/h5-10H,2-4H2,1H3;4-5,14H,1-3H2/b20-16+;13-9+
InChIKeyCSNRISLYNXETLZ-AIWPMZFHSA-N
XLogP6.20
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 56.20
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'}

Analyze [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine with MolForge

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Related Compounds

[(E)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino] 4-methylbenzenesulfonate
CID 5338269
[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
N-[(6-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylbenzenesulfonamide
CID 169258244
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
[(5-methoxy-2-methylcyclohexa-2,4-dien-1-ylidene)amino] 4-methylbenzenesulfonate
CID 173099652
ethyl 4-(4-methylphenyl)sulfonyloxyiminocyclohexane-1-carboxylate
CID 86678799
[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 71817344
[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino] 4-butan-2-ylbenzenesulfonate
CID 91192998
[9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
CID 87701344
[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
CID 86609130
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(E)-(4-ethenyl-2,3-dihydroinden-1-ylidene)amino] 4-methylbenzenesulfonate
CID 87357979

Frequently Asked Questions

What is the IUPAC name of [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine?
The IUPAC name of [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine (CID 172974002) is [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine.
What is the SMILES notation for [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine?
The canonical SMILES for [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine is Cc1ccc(S(=O)(=O)O/N=C2\CCCc3cc(F)cc(F)c32)cc1.O/N=C1\CCCc2cc(F)cc(F)c21.
What is the InChIKey of [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine?
The InChIKey is CSNRISLYNXETLZ-AIWPMZFHSA-N. The full InChI is InChI=1S/C17H15F2NO3S.C10H9F2NO/c1-11-5-7-14(8-6-11)24(21,22)23-20-16-4-2-3-12-9-13(18)10-15(19)17(12)16;11-7-4-6-2-1-3-9(13-14)10(6)8(12)5-7/h5-10H,2-4H2,1H3;4-5,14H,1-3H2/b20-16+;13-9+.
What are the key properties of [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine?
[(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine has a molecular weight of 548.56 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzenesulfonate;(NE)-N-(6,8-difluoro-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine is sourced from PubChem (CID 172974002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).