azane;octyl benzenesulfonate

C14H25NO3S — CID 166707039

IUPACazane;octyl benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccc1.N
InChIInChI=1S/C14H22O3S.H3N/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;/h7-9,11-12H,2-6,10,13H2,1H3;1H3
InChIKeyXGYKIHFSXBPOOJ-UHFFFAOYSA-N
MW287.42 g/mol
LogP3.91
Rot. Bonds9

About azane;octyl benzenesulfonate

azane;octyl benzenesulfonate (PubChem CID 166707039) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is azane;octyl benzenesulfonate.

Molecular Properties

Compound Nameazane;octyl benzenesulfonate
PubChem CID166707039
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Nameazane;octyl benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccc1.N
InChIInChI=1S/C14H22O3S.H3N/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;/h7-9,11-12H,2-6,10,13H2,1H3;1H3
InChIKeyXGYKIHFSXBPOOJ-UHFFFAOYSA-N
XLogP3.91
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 53.91
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_1', 'substructure': 'N/A'}

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Related Compounds

azane;dodecyl benzenesulfonate
CID 172704339
azane;tetradecyl benzenesulfonate
CID 87099151
hexadecyl benzenesulfonate
CID 5238354
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
alumane;dodecyl benzenesulfonate
CID 173065737
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768

Frequently Asked Questions

What is the IUPAC name of azane;octyl benzenesulfonate?
The IUPAC name of azane;octyl benzenesulfonate (CID 166707039) is azane;octyl benzenesulfonate.
What is the SMILES notation for azane;octyl benzenesulfonate?
The canonical SMILES for azane;octyl benzenesulfonate is CCCCCCCCOS(=O)(=O)c1ccccc1.N.
What is the InChIKey of azane;octyl benzenesulfonate?
The InChIKey is XGYKIHFSXBPOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.H3N/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;/h7-9,11-12H,2-6,10,13H2,1H3;1H3.
What are the key properties of azane;octyl benzenesulfonate?
azane;octyl benzenesulfonate has a molecular weight of 287.42 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;octyl benzenesulfonate is sourced from PubChem (CID 166707039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).