sodium 4-(2-methylundecyl)benzenesulfonate

C18H29NaO3S — CID 101088280

IUPACsodium 4-(2-methylundecyl)benzenesulfonate
SMILESCCCCCCCCCC(C)Cc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-16(2)15-17-11-13-18(14-12-17)22(19,20)21;/h11-14,16H,3-10,15H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyAUHAPVNOBXYDGT-UHFFFAOYSA-M
MW348.48 g/mol
LogP1.91
Rot. Bonds11

About sodium 4-(2-methylundecyl)benzenesulfonate

sodium 4-(2-methylundecyl)benzenesulfonate (PubChem CID 101088280) has the molecular formula C18H29NaO3S and a molecular weight of 348.48 g/mol. Its IUPAC name is sodium 4-(2-methylundecyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2-methylundecyl)benzenesulfonate
PubChem CID101088280
Molecular FormulaC18H29NaO3S
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Namesodium 4-(2-methylundecyl)benzenesulfonate
SMILESCCCCCCCCCC(C)Cc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-16(2)15-17-11-13-18(14-12-17)22(19,20)21;/h11-14,16H,3-10,15H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyAUHAPVNOBXYDGT-UHFFFAOYSA-M
XLogP1.91
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 ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-methylundecyl)benzenesulfonate?
The IUPAC name of sodium 4-(2-methylundecyl)benzenesulfonate (CID 101088280) is sodium 4-(2-methylundecyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(2-methylundecyl)benzenesulfonate?
The canonical SMILES for sodium 4-(2-methylundecyl)benzenesulfonate is CCCCCCCCCC(C)Cc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-methylundecyl)benzenesulfonate?
The InChIKey is AUHAPVNOBXYDGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-16(2)15-17-11-13-18(14-12-17)22(19,20)21;/h11-14,16H,3-10,15H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4-(2-methylundecyl)benzenesulfonate?
sodium 4-(2-methylundecyl)benzenesulfonate has a molecular weight of 348.48 g/mol, XLogP of 1.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-methylundecyl)benzenesulfonate is sourced from PubChem (CID 101088280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).