(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate

C16H18N2O5S — CID 15585517

IUPAC(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-16(2,3)11-4-7-13(8-5-11)24(21,22)23-12-6-9-14(17)15(10-12)18(19)20/h4-10H,17H2,1-3H3
InChIKeyGWCKENDSADBXLD-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.24
Rot. Bonds4

About (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate

(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate (PubChem CID 15585517) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
PubChem CID15585517
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O5S/c1-16(2,3)11-4-7-13(8-5-11)24(21,22)23-12-6-9-14(17)15(10-12)18(19)20/h4-10H,17H2,1-3H3
InChIKeyGWCKENDSADBXLD-UHFFFAOYSA-N
XLogP3.24
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-amino-3-nitrophenyl) 4-chloro-3-methylbenzenesulfonate
CID 21386594
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
CID 12018844
(4-amino-3-nitrophenyl) 3-chlorobenzenesulfonate
CID 21386672
(4-amino-3-nitrophenyl) 3-bromobenzenesulfonate
CID 21386627
(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347914
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate?
The IUPAC name of (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate (CID 15585517) is (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate.
What is the SMILES notation for (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate?
The canonical SMILES for (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate?
The InChIKey is GWCKENDSADBXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-16(2,3)11-4-7-13(8-5-11)24(21,22)23-12-6-9-14(17)15(10-12)18(19)20/h4-10H,17H2,1-3H3.
What are the key properties of (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate?
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate has a molecular weight of 350.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 15585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).