tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid

C11H14N2O6S — CID 130408898

IUPACtert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-11(2,3)12(10(14)15)20(18,19)9-6-4-8(5-7-9)13(16)17/h4-7H,1-3H3,(H,14,15)
InChIKeyKPQOBWXXPYXNTB-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid

tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid (PubChem CID 130408898) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid.

Molecular Properties

Compound Nametert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
PubChem CID130408898
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Nametert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-11(2,3)12(10(14)15)20(18,19)9-6-4-8(5-7-9)13(16)17/h4-7H,1-3H3,(H,14,15)
InChIKeyKPQOBWXXPYXNTB-UHFFFAOYSA-N
XLogP2.06
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
N-tert-butyl-2-[methyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 9189054
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
CID 10715617
N-(benzenesulfonyl)-4-nitrobenzohydrazide
CID 53437534
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
4-nitrobenzenesulfonic acid
CID 160847002

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid?
The IUPAC name of tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid (CID 130408898) is tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid.
What is the SMILES notation for tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid?
The canonical SMILES for tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid is CC(C)(C)N(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid?
The InChIKey is KPQOBWXXPYXNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-11(2,3)12(10(14)15)20(18,19)9-6-4-8(5-7-9)13(16)17/h4-7H,1-3H3,(H,14,15).
What are the key properties of tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid?
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid has a molecular weight of 302.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid is sourced from PubChem (CID 130408898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).