azane;tetradecyl benzenesulfonate

C20H37NO3S — CID 87099151

IUPACazane;tetradecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.N
InChIInChI=1S/C20H34O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;/h13-15,17-18H,2-12,16,19H2,1H3;1H3
InChIKeySYUNEGHLWKRYDK-UHFFFAOYSA-N
MW371.59 g/mol
LogP6.26
Rot. Bonds15

About azane;tetradecyl benzenesulfonate

azane;tetradecyl benzenesulfonate (PubChem CID 87099151) has the molecular formula C20H37NO3S and a molecular weight of 371.59 g/mol. Its IUPAC name is azane;tetradecyl benzenesulfonate.

Molecular Properties

Compound Nameazane;tetradecyl benzenesulfonate
PubChem CID87099151
Molecular FormulaC20H37NO3S
Molecular Weight371.59 g/mol
Exact Mass371.25
IUPAC Nameazane;tetradecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.N
InChIInChI=1S/C20H34O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;/h13-15,17-18H,2-12,16,19H2,1H3;1H3
InChIKeySYUNEGHLWKRYDK-UHFFFAOYSA-N
XLogP6.26
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.59
LogP ≤ 56.26
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;octyl benzenesulfonate
CID 166707039
azane;dodecyl benzenesulfonate
CID 172704339
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of azane;tetradecyl benzenesulfonate?
The IUPAC name of azane;tetradecyl benzenesulfonate (CID 87099151) is azane;tetradecyl benzenesulfonate.
What is the SMILES notation for azane;tetradecyl benzenesulfonate?
The canonical SMILES for azane;tetradecyl benzenesulfonate is CCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.N.
What is the InChIKey of azane;tetradecyl benzenesulfonate?
The InChIKey is SYUNEGHLWKRYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;/h13-15,17-18H,2-12,16,19H2,1H3;1H3.
What are the key properties of azane;tetradecyl benzenesulfonate?
azane;tetradecyl benzenesulfonate has a molecular weight of 371.59 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tetradecyl benzenesulfonate is sourced from PubChem (CID 87099151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).