(4-heptanoylphenyl) sulfamate

C13H19NO4S — CID 10039578

IUPAC(4-heptanoylphenyl) sulfamate
SMILESCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-2-3-4-5-6-13(15)11-7-9-12(10-8-11)18-19(14,16)17/h7-10H,2-6H2,1H3,(H2,14,16,17)
InChIKeyUNLHPJJZQQDTRV-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.42
Rot. Bonds8

About (4-heptanoylphenyl) sulfamate

(4-heptanoylphenyl) sulfamate (PubChem CID 10039578) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is (4-heptanoylphenyl) sulfamate.

Molecular Properties

Compound Name(4-heptanoylphenyl) sulfamate
PubChem CID10039578
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(4-heptanoylphenyl) sulfamate
SMILESCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C13H19NO4S/c1-2-3-4-5-6-13(15)11-7-9-12(10-8-11)18-19(14,16)17/h7-10H,2-6H2,1H3,(H2,14,16,17)
InChIKeyUNLHPJJZQQDTRV-UHFFFAOYSA-N
XLogP2.42
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-heptanoylphenyl) sulfamate?
The IUPAC name of (4-heptanoylphenyl) sulfamate (CID 10039578) is (4-heptanoylphenyl) sulfamate.
What is the SMILES notation for (4-heptanoylphenyl) sulfamate?
The canonical SMILES for (4-heptanoylphenyl) sulfamate is CCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of (4-heptanoylphenyl) sulfamate?
The InChIKey is UNLHPJJZQQDTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-2-3-4-5-6-13(15)11-7-9-12(10-8-11)18-19(14,16)17/h7-10H,2-6H2,1H3,(H2,14,16,17).
What are the key properties of (4-heptanoylphenyl) sulfamate?
(4-heptanoylphenyl) sulfamate has a molecular weight of 285.36 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptanoylphenyl) sulfamate is sourced from PubChem (CID 10039578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).