sodium 2-nonanoyloxybenzenesulfonate

C15H21NaO5S — CID 23665774

IUPACsodium 2-nonanoyloxybenzenesulfonate
SMILESCCCCCCCCC(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-12-15(16)20-13-10-8-9-11-14(13)21(17,18)19;/h8-11H,2-7,12H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyQSKQNALVHFTOQX-UHFFFAOYSA-M
MW336.38 g/mol
LogP0.25
Rot. Bonds9

About sodium 2-nonanoyloxybenzenesulfonate

sodium 2-nonanoyloxybenzenesulfonate (PubChem CID 23665774) has the molecular formula C15H21NaO5S and a molecular weight of 336.38 g/mol. Its IUPAC name is sodium 2-nonanoyloxybenzenesulfonate.

Molecular Properties

Compound Namesodium 2-nonanoyloxybenzenesulfonate
PubChem CID23665774
Molecular FormulaC15H21NaO5S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Namesodium 2-nonanoyloxybenzenesulfonate
SMILESCCCCCCCCC(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-12-15(16)20-13-10-8-9-11-14(13)21(17,18)19;/h8-11H,2-7,12H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyQSKQNALVHFTOQX-UHFFFAOYSA-M
XLogP0.25
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 2-nonanoyloxybenzenesulfonate?
The IUPAC name of sodium 2-nonanoyloxybenzenesulfonate (CID 23665774) is sodium 2-nonanoyloxybenzenesulfonate.
What is the SMILES notation for sodium 2-nonanoyloxybenzenesulfonate?
The canonical SMILES for sodium 2-nonanoyloxybenzenesulfonate is CCCCCCCCC(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-nonanoyloxybenzenesulfonate?
The InChIKey is QSKQNALVHFTOQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-12-15(16)20-13-10-8-9-11-14(13)21(17,18)19;/h8-11H,2-7,12H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-nonanoyloxybenzenesulfonate?
sodium 2-nonanoyloxybenzenesulfonate has a molecular weight of 336.38 g/mol, XLogP of 0.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nonanoyloxybenzenesulfonate is sourced from PubChem (CID 23665774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).