CID 170844655

C9H20NaO5S — CID 170844655

IUPAC—
SMILESCC(C)CC(C)OCC(O)CS(=O)(=O)O.[Na]
InChIInChI=1S/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);
InChIKeyPMANAQPXCGPGTQ-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.31
Rot. Bonds7

About CID 170844655

CID 170844655 (PubChem CID 170844655) has the molecular formula C9H20NaO5S and a molecular weight of 263.31 g/mol.

Molecular Properties

Compound NameCID 170844655
PubChem CID170844655
Molecular FormulaC9H20NaO5S
Molecular Weight263.31 g/mol
Exact Mass263.09
IUPAC Name—
SMILESCC(C)CC(C)OCC(O)CS(=O)(=O)O.[Na]
InChIInChI=1S/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);
InChIKeyPMANAQPXCGPGTQ-UHFFFAOYSA-N
XLogP0.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 170844655 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 170844655?
The IUPAC name of CID 170844655 (CID 170844655) is not available.
What is the SMILES notation for CID 170844655?
The canonical SMILES for CID 170844655 is CC(C)CC(C)OCC(O)CS(=O)(=O)O.[Na].
What is the InChIKey of CID 170844655?
The InChIKey is PMANAQPXCGPGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);.
What are the key properties of CID 170844655?
CID 170844655 has a molecular weight of 263.31 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844655 is sourced from PubChem (CID 170844655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).