hexadecyl 4-tert-butylbenzenesulfonate

C26H46O3S — CID 151287191

IUPAChexadecyl 4-tert-butylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-30(27,28)25-21-19-24(20-22-25)26(2,3)4/h19-22H,5-18,23H2,1-4H3
InChIKeyNZQMPZBTWBVFTI-UHFFFAOYSA-N
MW438.72 g/mol
LogP8.17
Rot. Bonds17

About hexadecyl 4-tert-butylbenzenesulfonate

hexadecyl 4-tert-butylbenzenesulfonate (PubChem CID 151287191) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is hexadecyl 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Namehexadecyl 4-tert-butylbenzenesulfonate
PubChem CID151287191
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Namehexadecyl 4-tert-butylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-30(27,28)25-21-19-24(20-22-25)26(2,3)4/h19-22H,5-18,23H2,1-4H3
InChIKeyNZQMPZBTWBVFTI-UHFFFAOYSA-N
XLogP8.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butyl 4-tert-butylbenzenesulfonate
CID 22436743
hexyl 4-bromobenzenesulfonate
CID 121007166
CID 172858891
CID 172858891
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
alumane;dodecyl benzenesulfonate
CID 173065737
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-tert-butylbenzenesulfonate?
The IUPAC name of hexadecyl 4-tert-butylbenzenesulfonate (CID 151287191) is hexadecyl 4-tert-butylbenzenesulfonate.
What is the SMILES notation for hexadecyl 4-tert-butylbenzenesulfonate?
The canonical SMILES for hexadecyl 4-tert-butylbenzenesulfonate is CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of hexadecyl 4-tert-butylbenzenesulfonate?
The InChIKey is NZQMPZBTWBVFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-30(27,28)25-21-19-24(20-22-25)26(2,3)4/h19-22H,5-18,23H2,1-4H3.
What are the key properties of hexadecyl 4-tert-butylbenzenesulfonate?
hexadecyl 4-tert-butylbenzenesulfonate has a molecular weight of 438.72 g/mol, XLogP of 8.17, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 151287191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).