CID 87410650

C4H11NNaO3S — CID 87410650

IUPAC—
SMILESCCCCOS(N)(=O)=O.[Na]
InChIInChI=1S/C4H11NO3S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H2,5,6,7);
InChIKeyMOPCGZLNXULPGE-UHFFFAOYSA-N
MW176.19 g/mol
LogP-0.37
Rot. Bonds4

About CID 87410650

CID 87410650 (PubChem CID 87410650) has the molecular formula C4H11NNaO3S and a molecular weight of 176.19 g/mol.

Molecular Properties

Compound NameCID 87410650
PubChem CID87410650
Molecular FormulaC4H11NNaO3S
Molecular Weight176.19 g/mol
Exact Mass176.04
IUPAC Name—
SMILESCCCCOS(N)(=O)=O.[Na]
InChIInChI=1S/C4H11NO3S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H2,5,6,7);
InChIKeyMOPCGZLNXULPGE-UHFFFAOYSA-N
XLogP-0.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 87410650 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl sulfamate;indigane
CID 174847120
1-chlorosulfonyloxybutane
CID 13310121
undeca-4,5-dienyl sulfamate
CID 118600711
butyl hydrogen sulfate;hydrazine
CID 88762415
butyl hexadecyl sulfate
CID 174632644
butyl hydrogen sulfate;phosphane
CID 173112718
[(Z)-hex-4-enyl] sulfamate
CID 91862963
10-methylundecyl sulfamate
CID 175528818
butyl hydrogen sulfate;heptane
CID 175360663
butyl pentane-1-sulfonate
CID 87956203
3-oxobutyl sulfamate
CID 165129183
1-chlorosulfonyloxyoctane
CID 54334787

Frequently Asked Questions

What is the IUPAC name of CID 87410650?
The IUPAC name of CID 87410650 (CID 87410650) is not available.
What is the SMILES notation for CID 87410650?
The canonical SMILES for CID 87410650 is CCCCOS(N)(=O)=O.[Na].
What is the InChIKey of CID 87410650?
The InChIKey is MOPCGZLNXULPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H2,5,6,7);.
What are the key properties of CID 87410650?
CID 87410650 has a molecular weight of 176.19 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87410650 is sourced from PubChem (CID 87410650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).