(2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran

C23H26INO5S — CID 46861901

IUPAC(2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H](CI)C1
InChIInChI=1S/C23H26INO5S/c1-3-4-5-18-14-20(15-24)30-22(17-8-10-19(11-9-17)25(26)27)23(18)31(28,29)21-12-6-16(2)7-13-21/h6-13,20,22H,3-5,14-15H2,1-2H3/t20-,22-/m1/s1
InChIKeyVJILHVBQAURBQA-IFMALSPDSA-N
MW555.43 g/mol
LogP6.09
Rot. Bonds8

About (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran

(2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran (PubChem CID 46861901) has the molecular formula C23H26INO5S and a molecular weight of 555.43 g/mol. Its IUPAC name is (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
PubChem CID46861901
Molecular FormulaC23H26INO5S
Molecular Weight555.43 g/mol
Exact Mass555.06
IUPAC Name(2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H](CI)C1
InChIInChI=1S/C23H26INO5S/c1-3-4-5-18-14-20(15-24)30-22(17-8-10-19(11-9-17)25(26)27)23(18)31(28,29)21-12-6-16(2)7-13-21/h6-13,20,22H,3-5,14-15H2,1-2H3/t20-,22-/m1/s1
InChIKeyVJILHVBQAURBQA-IFMALSPDSA-N
XLogP6.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102597123
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
CID 86200243
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
CID 18598198
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 25258678
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran (CID 46861901) is (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran is CCCCC1=C(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H](CI)C1.
What is the InChIKey of (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The InChIKey is VJILHVBQAURBQA-IFMALSPDSA-N. The full InChI is InChI=1S/C23H26INO5S/c1-3-4-5-18-14-20(15-24)30-22(17-8-10-19(11-9-17)25(26)27)23(18)31(28,29)21-12-6-16(2)7-13-21/h6-13,20,22H,3-5,14-15H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
(2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran has a molecular weight of 555.43 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 46861901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).