CID 170845122

C6H14NaO4S — CID 170845122

IUPAC—
SMILESCC(C)CCCOS(=O)(=O)O.[Na]
InChIInChI=1S/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);
InChIKeyWHTRTNCQJVCNIH-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.86
Rot. Bonds5

About CID 170845122

CID 170845122 (PubChem CID 170845122) has the molecular formula C6H14NaO4S and a molecular weight of 205.23 g/mol.

Molecular Properties

Compound NameCID 170845122
PubChem CID170845122
Molecular FormulaC6H14NaO4S
Molecular Weight205.23 g/mol
Exact Mass205.05
IUPAC Name—
SMILESCC(C)CCCOS(=O)(=O)O.[Na]
InChIInChI=1S/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);
InChIKeyWHTRTNCQJVCNIH-UHFFFAOYSA-N
XLogP0.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-Pentanol, 4-methyl-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 23668682
3-Methylbutyl hydrogen sulfate
CID 24768
4-Methylpentyl hydrogen sulfate
CID 109992
CID 170846144
CID 170846144
Sodium pentyl hydrogen sulfate
CID 24180775
4-Methylpentan-2-yl hydrogen sulfate
CID 6366034
2-Methylpentyl hydrogen sulfate
CID 17993476
2-Methylhexyl hydrogen sulfate
CID 21475328
3-Ethylpentyl hydrogen sulfate
CID 23563892
Sodium 2-methylhexyl sulfate
CID 23720352
Hydroxy-(4-methylpentoxy)-oxo-sulfanylidene-lambda6-sulfane
CID 54479101
2-Methylbutyl hydrogen sulfate
CID 59853250

Frequently Asked Questions

What is the IUPAC name of CID 170845122?
The IUPAC name of CID 170845122 (CID 170845122) is not available.
What is the SMILES notation for CID 170845122?
The canonical SMILES for CID 170845122 is CC(C)CCCOS(=O)(=O)O.[Na].
What is the InChIKey of CID 170845122?
The InChIKey is WHTRTNCQJVCNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);.
What are the key properties of CID 170845122?
CID 170845122 has a molecular weight of 205.23 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845122 is sourced from PubChem (CID 170845122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).