(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate

C16H17NO5S — CID 78858107

IUPAC(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate
SMILESCC(C)c1ccccc1OS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO5S/c1-12(2)15-5-3-4-6-16(15)22-23(20,21)11-13-7-9-14(10-8-13)17(18)19/h3-10,12H,11H2,1-2H3
InChIKeyWHEQZDWDPRTZGL-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.63
Rot. Bonds6

About (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate

(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate (PubChem CID 78858107) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate
PubChem CID78858107
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate
SMILESCC(C)c1ccccc1OS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO5S/c1-12(2)15-5-3-4-6-16(15)22-23(20,21)11-13-7-9-14(10-8-13)17(18)19/h3-10,12H,11H2,1-2H3
InChIKeyWHEQZDWDPRTZGL-UHFFFAOYSA-N
XLogP3.63
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
1-(2-methoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 42957833
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43866620
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
CID 898813
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
(2-bromo-4-nitrophenyl) (4-cyanophenyl)methanesulfonate
CID 166208579
[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate?
The IUPAC name of (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate (CID 78858107) is (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate.
What is the SMILES notation for (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate?
The canonical SMILES for (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate is CC(C)c1ccccc1OS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate?
The InChIKey is WHEQZDWDPRTZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-12(2)15-5-3-4-6-16(15)22-23(20,21)11-13-7-9-14(10-8-13)17(18)19/h3-10,12H,11H2,1-2H3.
What are the key properties of (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate?
(2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate has a molecular weight of 335.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) (4-nitrophenyl)methanesulfonate is sourced from PubChem (CID 78858107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).