butyl 4-hexadecylbenzenesulfonate

C26H46O3S — CID 57158675

IUPACbutyl 4-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)OCCCC)cc1
InChIInChI=1S/C26H46O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(23-21-25)30(27,28)29-24-6-4-2/h20-23H,3-19,24H2,1-2H3
InChIKeyNOZGLEZKSVWOPD-UHFFFAOYSA-N
MW438.72 g/mol
LogP8.22
Rot. Bonds20

About butyl 4-hexadecylbenzenesulfonate

butyl 4-hexadecylbenzenesulfonate (PubChem CID 57158675) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is butyl 4-hexadecylbenzenesulfonate.

Molecular Properties

Compound Namebutyl 4-hexadecylbenzenesulfonate
PubChem CID57158675
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Namebutyl 4-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)OCCCC)cc1
InChIInChI=1S/C26H46O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(23-21-25)30(27,28)29-24-6-4-2/h20-23H,3-19,24H2,1-2H3
InChIKeyNOZGLEZKSVWOPD-UHFFFAOYSA-N
XLogP8.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 58.22
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

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
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
(4-butoxysulfonylphenyl)methanesulfinic acid
CID 174879625
dimethylamino 4-(4-pentadecylphenoxy)benzenesulfonate
CID 59658598
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of butyl 4-hexadecylbenzenesulfonate?
The IUPAC name of butyl 4-hexadecylbenzenesulfonate (CID 57158675) is butyl 4-hexadecylbenzenesulfonate.
What is the SMILES notation for butyl 4-hexadecylbenzenesulfonate?
The canonical SMILES for butyl 4-hexadecylbenzenesulfonate is CCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-hexadecylbenzenesulfonate?
The InChIKey is NOZGLEZKSVWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22-26(23-21-25)30(27,28)29-24-6-4-2/h20-23H,3-19,24H2,1-2H3.
What are the key properties of butyl 4-hexadecylbenzenesulfonate?
butyl 4-hexadecylbenzenesulfonate has a molecular weight of 438.72 g/mol, XLogP of 8.22, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hexadecylbenzenesulfonate is sourced from PubChem (CID 57158675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).