tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid

C18H23NO4S — CID 19012222

IUPACtert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid
SMILESCC(C)(C)N(Cc1cc(CO)ccc1-c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C18H23NO4S/c1-18(2,3)19(24(21,22)23)12-16-11-14(13-20)9-10-17(16)15-7-5-4-6-8-15/h4-11,20H,12-13H2,1-3H3,(H,21,22,23)
InChIKeyUOXHIUPOQPGZRS-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid

tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid (PubChem CID 19012222) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid
PubChem CID19012222
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nametert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid
SMILESCC(C)(C)N(Cc1cc(CO)ccc1-c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C18H23NO4S/c1-18(2,3)19(24(21,22)23)12-16-11-14(13-20)9-10-17(16)15-7-5-4-6-8-15/h4-11,20H,12-13H2,1-3H3,(H,21,22,23)
InChIKeyUOXHIUPOQPGZRS-UHFFFAOYSA-N
XLogP3.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid?
The IUPAC name of tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid (CID 19012222) is tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid.
What is the SMILES notation for tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid?
The canonical SMILES for tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid is CC(C)(C)N(Cc1cc(CO)ccc1-c1ccccc1)S(=O)(=O)O.
What is the InChIKey of tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid?
The InChIKey is UOXHIUPOQPGZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-18(2,3)19(24(21,22)23)12-16-11-14(13-20)9-10-17(16)15-7-5-4-6-8-15/h4-11,20H,12-13H2,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid?
tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid has a molecular weight of 349.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-(hydroxymethyl)-2-phenylphenyl]methyl]sulfamic acid is sourced from PubChem (CID 19012222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).