octadec-9-enylsulfamic acid

C18H37NO3S — CID 57071665

IUPACoctadec-9-enylsulfamic acid
SMILESCCCCCCCCC=CCCCCCCCCNS(=O)(=O)O
InChIInChI=1S/C18H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22/h9-10,19H,2-8,11-18H2,1H3,(H,20,21,22)
InChIKeyMPNSWFLXEQNSEH-UHFFFAOYSA-N
MW347.57 g/mol
LogP5.42
Rot. Bonds17

About octadec-9-enylsulfamic acid

octadec-9-enylsulfamic acid (PubChem CID 57071665) has the molecular formula C18H37NO3S and a molecular weight of 347.57 g/mol. Its IUPAC name is octadec-9-enylsulfamic acid.

Molecular Properties

Compound Nameoctadec-9-enylsulfamic acid
PubChem CID57071665
Molecular FormulaC18H37NO3S
Molecular Weight347.57 g/mol
Exact Mass347.25
IUPAC Nameoctadec-9-enylsulfamic acid
SMILESCCCCCCCCC=CCCCCCCCCNS(=O)(=O)O
InChIInChI=1S/C18H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22/h9-10,19H,2-8,11-18H2,1H3,(H,20,21,22)
InChIKeyMPNSWFLXEQNSEH-UHFFFAOYSA-N
XLogP5.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadec-9-enylsulfamic acid?
The IUPAC name of octadec-9-enylsulfamic acid (CID 57071665) is octadec-9-enylsulfamic acid.
What is the SMILES notation for octadec-9-enylsulfamic acid?
The canonical SMILES for octadec-9-enylsulfamic acid is CCCCCCCCC=CCCCCCCCCNS(=O)(=O)O.
What is the InChIKey of octadec-9-enylsulfamic acid?
The InChIKey is MPNSWFLXEQNSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22/h9-10,19H,2-8,11-18H2,1H3,(H,20,21,22).
What are the key properties of octadec-9-enylsulfamic acid?
octadec-9-enylsulfamic acid has a molecular weight of 347.57 g/mol, XLogP of 5.42, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enylsulfamic acid is sourced from PubChem (CID 57071665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).