4-icosylbenzenesulfonate

C26H45O3S- — CID 59513322

IUPAC4-icosylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C26H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)30(27,28)29/h21-24H,2-20H2,1H3,(H,27,28,29)/p-1
InChIKeyODEJNIONXVQFGU-UHFFFAOYSA-M
MW437.71 g/mol
LogP8.17
Rot. Bonds20

About 4-icosylbenzenesulfonate

4-icosylbenzenesulfonate (PubChem CID 59513322) has the molecular formula C26H45O3S- and a molecular weight of 437.71 g/mol. Its IUPAC name is 4-icosylbenzenesulfonate.

Molecular Properties

Compound Name4-icosylbenzenesulfonate
PubChem CID59513322
Molecular FormulaC26H45O3S-
Molecular Weight437.71 g/mol
Exact Mass437.31
IUPAC Name4-icosylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C26H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)30(27,28)29/h21-24H,2-20H2,1H3,(H,27,28,29)/p-1
InChIKeyODEJNIONXVQFGU-UHFFFAOYSA-M
XLogP8.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
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_2', 'substructure': 'N/A'}

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Related Compounds

4-nonylbenzenesulfonate
CID 15764481
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
potassium 4-pentacosylbenzenesulfonate
CID 101306299
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618

Frequently Asked Questions

What is the IUPAC name of 4-icosylbenzenesulfonate?
The IUPAC name of 4-icosylbenzenesulfonate (CID 59513322) is 4-icosylbenzenesulfonate.
What is the SMILES notation for 4-icosylbenzenesulfonate?
The canonical SMILES for 4-icosylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-icosylbenzenesulfonate?
The InChIKey is ODEJNIONXVQFGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)30(27,28)29/h21-24H,2-20H2,1H3,(H,27,28,29)/p-1.
What are the key properties of 4-icosylbenzenesulfonate?
4-icosylbenzenesulfonate has a molecular weight of 437.71 g/mol, XLogP of 8.17, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-icosylbenzenesulfonate is sourced from PubChem (CID 59513322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).