CID 170853425

C8H16NaO3S — CID 170853425

IUPAC—
SMILESCCCCCCC=CS(=O)(=O)O.[Na]
InChIInChI=1S/C8H16O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h7-8H,2-6H2,1H3,(H,9,10,11);
InChIKeyBNRPPFFRQKEYHB-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.98
Rot. Bonds6

About CID 170853425

CID 170853425 (PubChem CID 170853425) has the molecular formula C8H16NaO3S and a molecular weight of 215.27 g/mol.

Molecular Properties

Compound NameCID 170853425
PubChem CID170853425
Molecular FormulaC8H16NaO3S
Molecular Weight215.27 g/mol
Exact Mass215.07
IUPAC Name—
SMILESCCCCCCC=CS(=O)(=O)O.[Na]
InChIInChI=1S/C8H16O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h7-8H,2-6H2,1H3,(H,9,10,11);
InChIKeyBNRPPFFRQKEYHB-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170853425?
The IUPAC name of CID 170853425 (CID 170853425) is not available.
What is the SMILES notation for CID 170853425?
The canonical SMILES for CID 170853425 is CCCCCCC=CS(=O)(=O)O.[Na].
What is the InChIKey of CID 170853425?
The InChIKey is BNRPPFFRQKEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h7-8H,2-6H2,1H3,(H,9,10,11);.
What are the key properties of CID 170853425?
CID 170853425 has a molecular weight of 215.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170853425 is sourced from PubChem (CID 170853425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).