benzenesulfonic acid;nonane

C15H26O3S — CID 158294552

IUPACbenzenesulfonic acid;nonane
SMILESCCCCCCCCC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H20.C6H6O3S/c1-3-5-7-9-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h3-9H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyGLTCOGHRXVQXRT-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.69
Rot. Bonds7

About benzenesulfonic acid;nonane

benzenesulfonic acid;nonane (PubChem CID 158294552) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is benzenesulfonic acid;nonane.

Molecular Properties

Compound Namebenzenesulfonic acid;nonane
PubChem CID158294552
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Namebenzenesulfonic acid;nonane
SMILESCCCCCCCCC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H20.C6H6O3S/c1-3-5-7-9-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h3-9H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyGLTCOGHRXVQXRT-UHFFFAOYSA-N
XLogP4.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;nonane?
The IUPAC name of benzenesulfonic acid;nonane (CID 158294552) is benzenesulfonic acid;nonane.
What is the SMILES notation for benzenesulfonic acid;nonane?
The canonical SMILES for benzenesulfonic acid;nonane is CCCCCCCCC.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;nonane?
The InChIKey is GLTCOGHRXVQXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C6H6O3S/c1-3-5-7-9-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h3-9H2,1-2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;nonane?
benzenesulfonic acid;nonane has a molecular weight of 286.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;nonane is sourced from PubChem (CID 158294552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).