3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol

C32H51NO4S — CID 88520668

IUPAC3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol
SMILESCCCCCCCCCCCCCCCCOc1cc(O)c(S(=O)(=O)c2ccccc2)c(N)c1C(C)(C)C
InChIInChI=1S/C32H51NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-28-25-27(34)31(30(33)29(28)32(2,3)4)38(35,36)26-22-19-18-20-23-26/h18-20,22-23,25,34H,5-17,21,24,33H2,1-4H3
InChIKeyYWQIKKCZQQMTJV-UHFFFAOYSA-N
MW545.83 g/mol
LogP8.96
Rot. Bonds18

About 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol

3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol (PubChem CID 88520668) has the molecular formula C32H51NO4S and a molecular weight of 545.83 g/mol. Its IUPAC name is 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol.

Molecular Properties

Compound Name3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol
PubChem CID88520668
Molecular FormulaC32H51NO4S
Molecular Weight545.83 g/mol
Exact Mass545.35
IUPAC Name3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol
SMILESCCCCCCCCCCCCCCCCOc1cc(O)c(S(=O)(=O)c2ccccc2)c(N)c1C(C)(C)C
InChIInChI=1S/C32H51NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-28-25-27(34)31(30(33)29(28)32(2,3)4)38(35,36)26-22-19-18-20-23-26/h18-20,22-23,25,34H,5-17,21,24,33H2,1-4H3
InChIKeyYWQIKKCZQQMTJV-UHFFFAOYSA-N
XLogP8.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
CID 19747071
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
2-octoxyaniline
CID 14747235
2-tridecoxyphenol
CID 67178320
2-octadecoxybenzenesulfonic acid
CID 154123523
4-amino-3-hexoxybenzenesulfonamide
CID 82898886
2-amino-5-tert-butyl-4-hexadecoxyphenol
CID 13076762
3,4-dihexoxynaphthalen-1-ol
CID 19873008
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol?
The IUPAC name of 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol (CID 88520668) is 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol.
What is the SMILES notation for 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol?
The canonical SMILES for 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol is CCCCCCCCCCCCCCCCOc1cc(O)c(S(=O)(=O)c2ccccc2)c(N)c1C(C)(C)C.
What is the InChIKey of 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol?
The InChIKey is YWQIKKCZQQMTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-28-25-27(34)31(30(33)29(28)32(2,3)4)38(35,36)26-22-19-18-20-23-26/h18-20,22-23,25,34H,5-17,21,24,33H2,1-4H3.
What are the key properties of 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol?
3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol has a molecular weight of 545.83 g/mol, XLogP of 8.96, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol is sourced from PubChem (CID 88520668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).