(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

C19H21NO6S — CID 7273528

IUPAC(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21NO6S/c1-19(2,3)15-8-5-13(6-9-15)12-26-18(21)14-7-10-17(27(4,24)25)16(11-14)20(22)23/h5-11H,12H2,1-4H3
InChIKeyRHYMYYIWTZAHQA-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.65
Rot. Bonds5

About (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 7273528) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID7273528
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21NO6S/c1-19(2,3)15-8-5-13(6-9-15)12-26-18(21)14-7-10-17(27(4,24)25)16(11-14)20(22)23/h5-11H,12H2,1-4H3
InChIKeyRHYMYYIWTZAHQA-UHFFFAOYSA-N
XLogP3.65
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.65
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

(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2426463
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
CID 70125960

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (CID 7273528) is (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is CC(C)(C)c1ccc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is RHYMYYIWTZAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-19(2,3)15-8-5-13(6-9-15)12-26-18(21)14-7-10-17(27(4,24)25)16(11-14)20(22)23/h5-11H,12H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 391.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 7273528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).