CID 170846812

C14H30NaO4S — CID 170846812

IUPAC—
SMILESCCCCCCCCCCCCCC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)19(16,17)18;/h14-15H,2-13H2,1H3,(H,16,17,18);
InChIKeyCWKOEIBAPYPSBN-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.51
Rot. Bonds13

About CID 170846812

CID 170846812 (PubChem CID 170846812) has the molecular formula C14H30NaO4S and a molecular weight of 317.45 g/mol.

Molecular Properties

Compound NameCID 170846812
PubChem CID170846812
Molecular FormulaC14H30NaO4S
Molecular Weight317.45 g/mol
Exact Mass317.18
IUPAC Name—
SMILESCCCCCCCCCCCCCC(O)S(=O)(=O)O.[Na]
InChIInChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)19(16,17)18;/h14-15H,2-13H2,1H3,(H,16,17,18);
InChIKeyCWKOEIBAPYPSBN-UHFFFAOYSA-N
XLogP3.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
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

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CID 22365526
sodium 1-hydroxydecane-1-sulfonic acid
CID 23131177
1-hydroxypentane-1-sulfonic acid
CID 3016389
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-3,4-disulfonic acid
CID 90992683
dodecane-5-sulfonic acid
CID 87491021
dodecane-2-sulfonic acid
CID 18963549
1-aminooctadecane-1-sulfonic acid
CID 87917836

Frequently Asked Questions

What is the IUPAC name of CID 170846812?
The IUPAC name of CID 170846812 (CID 170846812) is not available.
What is the SMILES notation for CID 170846812?
The canonical SMILES for CID 170846812 is CCCCCCCCCCCCCC(O)S(=O)(=O)O.[Na].
What is the InChIKey of CID 170846812?
The InChIKey is CWKOEIBAPYPSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)19(16,17)18;/h14-15H,2-13H2,1H3,(H,16,17,18);.
What are the key properties of CID 170846812?
CID 170846812 has a molecular weight of 317.45 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170846812 is sourced from PubChem (CID 170846812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).