4-nonylbenzenesulfonate

C15H23O3S- — CID 15764481

IUPAC4-nonylbenzenesulfonate
SMILESCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)/p-1
InChIKeyWPTFZDRBJGXAMT-UHFFFAOYSA-M
MW283.41 g/mol
LogP3.88
Rot. Bonds9

About 4-nonylbenzenesulfonate

4-nonylbenzenesulfonate (PubChem CID 15764481) has the molecular formula C15H23O3S- and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-nonylbenzenesulfonate.

Molecular Properties

Compound Name4-nonylbenzenesulfonate
PubChem CID15764481
Molecular FormulaC15H23O3S-
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC Name4-nonylbenzenesulfonate
SMILESCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)/p-1
InChIKeyWPTFZDRBJGXAMT-UHFFFAOYSA-M
XLogP3.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.88
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-icosylbenzenesulfonate
CID 59513322
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-hentetracontylbenzenesulfonate
CID 101306579
potassium 4-heptylbenzenesulfonate
CID 23687482
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566

Frequently Asked Questions

What is the IUPAC name of 4-nonylbenzenesulfonate?
The IUPAC name of 4-nonylbenzenesulfonate (CID 15764481) is 4-nonylbenzenesulfonate.
What is the SMILES notation for 4-nonylbenzenesulfonate?
The canonical SMILES for 4-nonylbenzenesulfonate is CCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-nonylbenzenesulfonate?
The InChIKey is WPTFZDRBJGXAMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)/p-1.
What are the key properties of 4-nonylbenzenesulfonate?
4-nonylbenzenesulfonate has a molecular weight of 283.41 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonylbenzenesulfonate is sourced from PubChem (CID 15764481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).