CID 166653038

C12H16NaO4S — CID 166653038

IUPAC—
SMILESCS(=O)(=O)Oc1ccccc1C1CCCCO1.[Na]
InChIInChI=1S/C12H16O4S.Na/c1-17(13,14)16-12-8-3-2-6-10(12)11-7-4-5-9-15-11;/h2-3,6,8,11H,4-5,7,9H2,1H3;
InChIKeyQZHSWNSBMVTFOQ-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.89
Rot. Bonds3

About CID 166653038

CID 166653038 (PubChem CID 166653038) has the molecular formula C12H16NaO4S and a molecular weight of 279.31 g/mol.

Molecular Properties

Compound NameCID 166653038
PubChem CID166653038
Molecular FormulaC12H16NaO4S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name—
SMILESCS(=O)(=O)Oc1ccccc1C1CCCCO1.[Na]
InChIInChI=1S/C12H16O4S.Na/c1-17(13,14)16-12-8-3-2-6-10(12)11-7-4-5-9-15-11;/h2-3,6,8,11H,4-5,7,9H2,1H3;
InChIKeyQZHSWNSBMVTFOQ-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166653038?
The IUPAC name of CID 166653038 (CID 166653038) is not available.
What is the SMILES notation for CID 166653038?
The canonical SMILES for CID 166653038 is CS(=O)(=O)Oc1ccccc1C1CCCCO1.[Na].
What is the InChIKey of CID 166653038?
The InChIKey is QZHSWNSBMVTFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S.Na/c1-17(13,14)16-12-8-3-2-6-10(12)11-7-4-5-9-15-11;/h2-3,6,8,11H,4-5,7,9H2,1H3;.
What are the key properties of CID 166653038?
CID 166653038 has a molecular weight of 279.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166653038 is sourced from PubChem (CID 166653038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).