(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate

C18H21NO6S — CID 138560276

IUPAC(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
SMILESCC(CCOCc1ccccc1)COS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21NO6S/c1-15(11-12-24-14-16-5-3-2-4-6-16)13-25-26(22,23)18-9-7-17(8-10-18)19(20)21/h2-10,15H,11-14H2,1H3
InChIKeyBYHNXIXBCALCLZ-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.54
Rot. Bonds10

About (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate

(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate (PubChem CID 138560276) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
PubChem CID138560276
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
SMILESCC(CCOCc1ccccc1)COS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21NO6S/c1-15(11-12-24-14-16-5-3-2-4-6-16)13-25-26(22,23)18-9-7-17(8-10-18)19(20)21/h2-10,15H,11-14H2,1H3
InChIKeyBYHNXIXBCALCLZ-UHFFFAOYSA-N
XLogP3.54
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858
4-chloropentyl 4-nitrobenzenesulfonate
CID 121221877
N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide
CID 156816970
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
(2S)-2-[(4-nitroanilino)methyl]-4-phenylmethoxybutan-1-ol
CID 54578600
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate?
The IUPAC name of (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate (CID 138560276) is (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate is CC(CCOCc1ccccc1)COS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate?
The InChIKey is BYHNXIXBCALCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-15(11-12-24-14-16-5-3-2-4-6-16)13-25-26(22,23)18-9-7-17(8-10-18)19(20)21/h2-10,15H,11-14H2,1H3.
What are the key properties of (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate?
(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate has a molecular weight of 379.43 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 138560276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).