(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate

C22H35F2N3O8S — CID 159825017

IUPAC(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate
SMILESCC[C@@H](O)[C@@H](C)[C@H](F)C=NOC.CC[C@@H](OS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H](C)[C@H](F)C=NOC
InChIInChI=1S/C14H19FN2O6S.C8H16FNO2/c1-4-14(10(2)13(15)9-16-22-3)23-24(20,21)12-7-5-6-11(8-12)17(18)19;1-4-8(11)6(2)7(9)5-10-12-3/h5-10,13-14H,4H2,1-3H3;5-8,11H,4H2,1-3H3/t10-,13+,14+;6-,7+,8+/m00/s1
InChIKeyNMSLFMGPHWWBNT-JJXWNICWSA-N
MW539.60 g/mol
LogP4.05
Rot. Bonds14

About (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate

(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate (PubChem CID 159825017) has the molecular formula C22H35F2N3O8S and a molecular weight of 539.60 g/mol. Its IUPAC name is (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate
PubChem CID159825017
Molecular FormulaC22H35F2N3O8S
Molecular Weight539.60 g/mol
Exact Mass539.21
IUPAC Name(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate
SMILESCC[C@@H](O)[C@@H](C)[C@H](F)C=NOC.CC[C@@H](OS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H](C)[C@H](F)C=NOC
InChIInChI=1S/C14H19FN2O6S.C8H16FNO2/c1-4-14(10(2)13(15)9-16-22-3)23-24(20,21)12-7-5-6-11(8-12)17(18)19;1-4-8(11)6(2)7(9)5-10-12-3/h5-10,13-14H,4H2,1-3H3;5-8,11H,4H2,1-3H3/t10-,13+,14+;6-,7+,8+/m00/s1
InChIKeyNMSLFMGPHWWBNT-JJXWNICWSA-N
XLogP4.05
TPSA149.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate with MolForge

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Related Compounds

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CID 5052292
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
ethylcarbamoyl 3-nitrobenzenesulfonate
CID 175569373
[(Z)-(5,6-dichloro-6-methyl-4-oxo-3-propan-2-ylcyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6527353
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate
CID 161109553
[(2R)-2-hydroxy-3-icosoxypropyl] 3-nitrobenzenesulfonate
CID 10030641
(3-bromophenyl)methyl 3-nitrobenzenesulfonate
CID 71320274
[(Z)-(5,6-dichloro-2,3-dimethyl-4-oxocyclohex-2-en-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124500
3-nitrobenzenesulfonic acid
CID 7387
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate?
The IUPAC name of (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate (CID 159825017) is (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate.
What is the SMILES notation for (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate?
The canonical SMILES for (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate is CC[C@@H](O)[C@@H](C)[C@H](F)C=NOC.CC[C@@H](OS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H](C)[C@H](F)C=NOC.
What is the InChIKey of (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate?
The InChIKey is NMSLFMGPHWWBNT-JJXWNICWSA-N. The full InChI is InChI=1S/C14H19FN2O6S.C8H16FNO2/c1-4-14(10(2)13(15)9-16-22-3)23-24(20,21)12-7-5-6-11(8-12)17(18)19;1-4-8(11)6(2)7(9)5-10-12-3/h5-10,13-14H,4H2,1-3H3;5-8,11H,4H2,1-3H3/t10-,13+,14+;6-,7+,8+/m00/s1.
What are the key properties of (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate?
(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate has a molecular weight of 539.60 g/mol, XLogP of 4.05, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-ol;[(3R,4R,5S)-5-fluoro-6-methoxyimino-4-methylhexan-3-yl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 159825017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).