sodium 3,5-dihexylbenzenesulfonate

C18H29NaO3S — CID 20871089

IUPACsodium 3,5-dihexylbenzenesulfonate
SMILESCCCCCCc1cc(CCCCCC)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-5-7-9-11-16-13-17(12-10-8-6-4-2)15-18(14-16)22(19,20)21;/h13-15H,3-12H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyLGYKITOFTPMPJC-UHFFFAOYSA-M
MW348.48 g/mol
LogP1.84
Rot. Bonds11

About sodium 3,5-dihexylbenzenesulfonate

sodium 3,5-dihexylbenzenesulfonate (PubChem CID 20871089) has the molecular formula C18H29NaO3S and a molecular weight of 348.48 g/mol. Its IUPAC name is sodium 3,5-dihexylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-dihexylbenzenesulfonate
PubChem CID20871089
Molecular FormulaC18H29NaO3S
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Namesodium 3,5-dihexylbenzenesulfonate
SMILESCCCCCCc1cc(CCCCCC)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-5-7-9-11-16-13-17(12-10-8-6-4-2)15-18(14-16)22(19,20)21;/h13-15H,3-12H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyLGYKITOFTPMPJC-UHFFFAOYSA-M
XLogP1.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.84
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'}

Analyze sodium 3,5-dihexylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
potassium 3-hexadecylbenzenesulfonate
CID 23666632
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
potassium 4-heptylbenzenesulfonate
CID 23687482
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-dihexylbenzenesulfonate?
The IUPAC name of sodium 3,5-dihexylbenzenesulfonate (CID 20871089) is sodium 3,5-dihexylbenzenesulfonate.
What is the SMILES notation for sodium 3,5-dihexylbenzenesulfonate?
The canonical SMILES for sodium 3,5-dihexylbenzenesulfonate is CCCCCCc1cc(CCCCCC)cc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3,5-dihexylbenzenesulfonate?
The InChIKey is LGYKITOFTPMPJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.Na/c1-3-5-7-9-11-16-13-17(12-10-8-6-4-2)15-18(14-16)22(19,20)21;/h13-15H,3-12H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 3,5-dihexylbenzenesulfonate?
sodium 3,5-dihexylbenzenesulfonate has a molecular weight of 348.48 g/mol, XLogP of 1.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-dihexylbenzenesulfonate is sourced from PubChem (CID 20871089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).