disodium;2-sulfonatotetradecanoate

C14H26Na2O5S — CID 23139690

IUPACdisodium;2-sulfonatotetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H28O5S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13(14(15)16)20(17,18)19;;/h13H,2-12H2,1H3,(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyRPGKLNKOOWHYNZ-UHFFFAOYSA-L
MW352.40 g/mol
LogP-4.03
Rot. Bonds13

About disodium;2-sulfonatotetradecanoate

disodium;2-sulfonatotetradecanoate (PubChem CID 23139690) has the molecular formula C14H26Na2O5S and a molecular weight of 352.40 g/mol. Its IUPAC name is disodium;2-sulfonatotetradecanoate.

Molecular Properties

Compound Namedisodium;2-sulfonatotetradecanoate
PubChem CID23139690
Molecular FormulaC14H26Na2O5S
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Namedisodium;2-sulfonatotetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H28O5S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13(14(15)16)20(17,18)19;;/h13H,2-12H2,1H3,(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyRPGKLNKOOWHYNZ-UHFFFAOYSA-L
XLogP-4.03
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 disodium;2-sulfonatotetradecanoate?
The IUPAC name of disodium;2-sulfonatotetradecanoate (CID 23139690) is disodium;2-sulfonatotetradecanoate.
What is the SMILES notation for disodium;2-sulfonatotetradecanoate?
The canonical SMILES for disodium;2-sulfonatotetradecanoate is CCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-sulfonatotetradecanoate?
The InChIKey is RPGKLNKOOWHYNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H28O5S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13(14(15)16)20(17,18)19;;/h13H,2-12H2,1H3,(H,15,16)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfonatotetradecanoate?
disodium;2-sulfonatotetradecanoate has a molecular weight of 352.40 g/mol, XLogP of -4.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfonatotetradecanoate is sourced from PubChem (CID 23139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).