(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate

C15H16N2O6S — CID 23347881

IUPAC(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
SMILESCC(C)Oc1ccc(OS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O6S/c1-10(2)22-11-3-5-12(6-4-11)23-24(20,21)13-7-8-14(16)15(9-13)17(18)19/h3-10H,16H2,1-2H3
InChIKeyFXOSNEJPMIYUAG-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.73
Rot. Bonds6

About (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate

(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate (PubChem CID 23347881) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
PubChem CID23347881
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
SMILESCC(C)Oc1ccc(OS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O6S/c1-10(2)22-11-3-5-12(6-4-11)23-24(20,21)13-7-8-14(16)15(9-13)17(18)19/h3-10H,16H2,1-2H3
InChIKeyFXOSNEJPMIYUAG-UHFFFAOYSA-N
XLogP2.73
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
CID 21386672
(4-amino-3-nitrophenyl) 3-bromobenzenesulfonate
CID 21386627
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
CID 12018844
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
4-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzenesulfonamide
CID 63837488
4-amino-N-(1-cyclopropylethyl)-3-nitrobenzenesulfonamide
CID 43533666

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate?
The IUPAC name of (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate (CID 23347881) is (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate.
What is the SMILES notation for (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate?
The canonical SMILES for (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate is CC(C)Oc1ccc(OS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate?
The InChIKey is FXOSNEJPMIYUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-10(2)22-11-3-5-12(6-4-11)23-24(20,21)13-7-8-14(16)15(9-13)17(18)19/h3-10H,16H2,1-2H3.
What are the key properties of (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate?
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate has a molecular weight of 352.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate is sourced from PubChem (CID 23347881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).