1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene

C21H29NO6S2 — CID 159921460

IUPAC1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
SMILESCC(C)(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C11H16O2S.C10H13NO4S/c1-9-5-7-10(8-6-9)14(12,13)11(2,3)4;1-10(2,3)16(14,15)9-6-4-8(5-7-9)11(12)13/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyNYLJAHRFLXMTFA-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.73
Rot. Bonds3

About 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene

1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene (PubChem CID 159921460) has the molecular formula C21H29NO6S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
PubChem CID159921460
Molecular FormulaC21H29NO6S2
Molecular Weight455.60 g/mol
Exact Mass455.14
IUPAC Name1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
SMILESCC(C)(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C11H16O2S.C10H13NO4S/c1-9-5-7-10(8-6-9)14(12,13)11(2,3)4;1-10(2,3)16(14,15)9-6-4-8(5-7-9)11(12)13/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyNYLJAHRFLXMTFA-UHFFFAOYSA-N
XLogP4.73
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene
CID 3513829
(NE)-4-methyl-N-[methyl-(4-nitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
CID 11151913
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
4-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene?
The IUPAC name of 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene (CID 159921460) is 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene.
What is the SMILES notation for 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene?
The canonical SMILES for 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene is CC(C)(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene?
The InChIKey is NYLJAHRFLXMTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S.C10H13NO4S/c1-9-5-7-10(8-6-9)14(12,13)11(2,3)4;1-10(2,3)16(14,15)9-6-4-8(5-7-9)11(12)13/h5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene?
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene has a molecular weight of 455.60 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene is sourced from PubChem (CID 159921460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).