4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid

C14H23NO4S — CID 20583642

IUPAC4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid
SMILESCC(C)C(c1ccc(S(=O)(=O)O)cc1)N(O)C(C)(C)C
InChIInChI=1S/C14H23NO4S/c1-10(2)13(15(16)14(3,4)5)11-6-8-12(9-7-11)20(17,18)19/h6-10,13,16H,1-5H3,(H,17,18,19)
InChIKeyWGAXPGWDPVTLTJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.12
Rot. Bonds4

About 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid

4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid (PubChem CID 20583642) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid
PubChem CID20583642
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid
SMILESCC(C)C(c1ccc(S(=O)(=O)O)cc1)N(O)C(C)(C)C
InChIInChI=1S/C14H23NO4S/c1-10(2)13(15(16)14(3,4)5)11-6-8-12(9-7-11)20(17,18)19/h6-10,13,16H,1-5H3,(H,17,18,19)
InChIKeyWGAXPGWDPVTLTJ-UHFFFAOYSA-N
XLogP3.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid
CID 175159231
4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid
CID 139351120
4-[2-(1-amino-2-methylpropan-2-yl)sulfanyl-2,4-dimethylpentan-3-yl]benzenesulfonic acid
CID 89358861
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid
CID 54106599
N-tert-butyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 58983683
4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid
CID 156785136
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
imino-oxo-(4-propan-2-ylphenyl)-(trifluoromethyl)-λ6-sulfane
CID 167284370
2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid
CID 174628653
4-methylbenzenesulfonic acid
CID 157221593

Frequently Asked Questions

What is the IUPAC name of 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
The IUPAC name of 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid (CID 20583642) is 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
The canonical SMILES for 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid is CC(C)C(c1ccc(S(=O)(=O)O)cc1)N(O)C(C)(C)C.
What is the InChIKey of 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
The InChIKey is WGAXPGWDPVTLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10(2)13(15(16)14(3,4)5)11-6-8-12(9-7-11)20(17,18)19/h6-10,13,16H,1-5H3,(H,17,18,19).
What are the key properties of 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid?
4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid has a molecular weight of 301.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[tert-butyl(hydroxy)amino]-2-methylpropyl]benzenesulfonic acid is sourced from PubChem (CID 20583642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).