sodium 2-tridecylbenzenesulfonate

C19H31NaO3S — CID 23699607

IUPACsodium 2-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyAFYPNTUHYMOABW-UHFFFAOYSA-M
MW362.51 g/mol
LogP2.45
Rot. Bonds13

About sodium 2-tridecylbenzenesulfonate

sodium 2-tridecylbenzenesulfonate (PubChem CID 23699607) has the molecular formula C19H31NaO3S and a molecular weight of 362.51 g/mol. Its IUPAC name is sodium 2-tridecylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-tridecylbenzenesulfonate
PubChem CID23699607
Molecular FormulaC19H31NaO3S
Molecular Weight362.51 g/mol
Exact Mass362.19
IUPAC Namesodium 2-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyAFYPNTUHYMOABW-UHFFFAOYSA-M
XLogP2.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.45
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

sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376

Frequently Asked Questions

What is the IUPAC name of sodium 2-tridecylbenzenesulfonate?
The IUPAC name of sodium 2-tridecylbenzenesulfonate (CID 23699607) is sodium 2-tridecylbenzenesulfonate.
What is the SMILES notation for sodium 2-tridecylbenzenesulfonate?
The canonical SMILES for sodium 2-tridecylbenzenesulfonate is CCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-tridecylbenzenesulfonate?
The InChIKey is AFYPNTUHYMOABW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 2-tridecylbenzenesulfonate?
sodium 2-tridecylbenzenesulfonate has a molecular weight of 362.51 g/mol, XLogP of 2.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-tridecylbenzenesulfonate is sourced from PubChem (CID 23699607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).