sodium;benzenesulfonic acid;nonanoate

C15H23NaO5S — CID 175280756

IUPACsodium;benzenesulfonic acid;nonanoate
SMILESCCCCCCCCC(=O)[O-].O=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C9H18O2.C6H6O3S.Na/c1-2-3-4-5-6-7-8-9(10)11;7-10(8,9)6-4-2-1-3-5-6;/h2-8H2,1H3,(H,10,11);1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyUOSYMJNFNOYTIE-UHFFFAOYSA-M
MW338.40 g/mol
LogP-0.58
Rot. Bonds8

About sodium;benzenesulfonic acid;nonanoate

sodium;benzenesulfonic acid;nonanoate (PubChem CID 175280756) has the molecular formula C15H23NaO5S and a molecular weight of 338.40 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;nonanoate.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;nonanoate
PubChem CID175280756
Molecular FormulaC15H23NaO5S
Molecular Weight338.40 g/mol
Exact Mass338.12
IUPAC Namesodium;benzenesulfonic acid;nonanoate
SMILESCCCCCCCCC(=O)[O-].O=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C9H18O2.C6H6O3S.Na/c1-2-3-4-5-6-7-8-9(10)11;7-10(8,9)6-4-2-1-3-5-6;/h2-8H2,1H3,(H,10,11);1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyUOSYMJNFNOYTIE-UHFFFAOYSA-M
XLogP-0.58
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-0.58
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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Related Compounds

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CID 155229592
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CID 70457724
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CID 158304342
lithium;sodium;bis(octadecanoate)
CID 159275770
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CID 88733757
heptanoate;triphenylsulfanium
CID 87067214
benzenesulfonic acid;octan-1-amine
CID 174942315
phenylazanium;undecanoate
CID 139301589
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Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;nonanoate?
The IUPAC name of sodium;benzenesulfonic acid;nonanoate (CID 175280756) is sodium;benzenesulfonic acid;nonanoate.
What is the SMILES notation for sodium;benzenesulfonic acid;nonanoate?
The canonical SMILES for sodium;benzenesulfonic acid;nonanoate is CCCCCCCCC(=O)[O-].O=S(=O)(O)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonic acid;nonanoate?
The InChIKey is UOSYMJNFNOYTIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2.C6H6O3S.Na/c1-2-3-4-5-6-7-8-9(10)11;7-10(8,9)6-4-2-1-3-5-6;/h2-8H2,1H3,(H,10,11);1-5H,(H,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonic acid;nonanoate?
sodium;benzenesulfonic acid;nonanoate has a molecular weight of 338.40 g/mol, XLogP of -0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;nonanoate is sourced from PubChem (CID 175280756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).