sodium 1-hydroxytetradecane-2-sulfonate

C14H29NaO4S — CID 87076053

IUPACsodium 1-hydroxytetradecane-2-sulfonate
SMILESCCCCCCCCCCCCC(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(13-15)19(16,17)18;/h14-15H,2-13H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyQMDUHHPMWQFJCW-UHFFFAOYSA-M
MW316.44 g/mol
LogP0.21
Rot. Bonds13

About sodium 1-hydroxytetradecane-2-sulfonate

sodium 1-hydroxytetradecane-2-sulfonate (PubChem CID 87076053) has the molecular formula C14H29NaO4S and a molecular weight of 316.44 g/mol. Its IUPAC name is sodium 1-hydroxytetradecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxytetradecane-2-sulfonate
PubChem CID87076053
Molecular FormulaC14H29NaO4S
Molecular Weight316.44 g/mol
Exact Mass316.17
IUPAC Namesodium 1-hydroxytetradecane-2-sulfonate
SMILESCCCCCCCCCCCCC(CO)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(13-15)19(16,17)18;/h14-15H,2-13H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyQMDUHHPMWQFJCW-UHFFFAOYSA-M
XLogP0.21
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 1-hydroxytetradecane-2-sulfonate?
The IUPAC name of sodium 1-hydroxytetradecane-2-sulfonate (CID 87076053) is sodium 1-hydroxytetradecane-2-sulfonate.
What is the SMILES notation for sodium 1-hydroxytetradecane-2-sulfonate?
The canonical SMILES for sodium 1-hydroxytetradecane-2-sulfonate is CCCCCCCCCCCCC(CO)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxytetradecane-2-sulfonate?
The InChIKey is QMDUHHPMWQFJCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14(13-15)19(16,17)18;/h14-15H,2-13H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-hydroxytetradecane-2-sulfonate?
sodium 1-hydroxytetradecane-2-sulfonate has a molecular weight of 316.44 g/mol, XLogP of 0.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxytetradecane-2-sulfonate is sourced from PubChem (CID 87076053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).