CID 170845250

C10H22NaO4S — CID 170845250

IUPAC—
SMILESCC(C)CCCC(C)CC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C10H22O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h8-11H,4-7H2,1-3H3,(H,12,13,14);
InChIKeyZSJXDPUYEXXBTE-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.66
Rot. Bonds7

About CID 170845250

CID 170845250 (PubChem CID 170845250) has the molecular formula C10H22NaO4S and a molecular weight of 261.34 g/mol.

Molecular Properties

Compound NameCID 170845250
PubChem CID170845250
Molecular FormulaC10H22NaO4S
Molecular Weight261.34 g/mol
Exact Mass261.11
IUPAC Name—
SMILESCC(C)CCCC(C)CC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C10H22O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h8-11H,4-7H2,1-3H3,(H,12,13,14);
InChIKeyZSJXDPUYEXXBTE-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170845250?
The IUPAC name of CID 170845250 (CID 170845250) is not available.
What is the SMILES notation for CID 170845250?
The canonical SMILES for CID 170845250 is CC(C)CCCC(C)CC(O)S(=O)(=O)O.[Na].
What is the InChIKey of CID 170845250?
The InChIKey is ZSJXDPUYEXXBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S.Na/c1-8(2)5-4-6-9(3)7-10(11)15(12,13)14;/h8-11H,4-7H2,1-3H3,(H,12,13,14);.
What are the key properties of CID 170845250?
CID 170845250 has a molecular weight of 261.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845250 is sourced from PubChem (CID 170845250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).