sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate

C15H21NaO5S — CID 23706247

IUPACsodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate
SMILESCCCC(C)C(C)(C)C(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H22O5S.Na/c1-5-8-11(2)15(3,4)14(16)20-12-9-6-7-10-13(12)21(17,18)19;/h6-7,9-11H,5,8H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyRGVWZMBFFYPCCY-UHFFFAOYSA-M
MW336.39 g/mol
LogP-0.04
Rot. Bonds6

About sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate

sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate (PubChem CID 23706247) has the molecular formula C15H21NaO5S and a molecular weight of 336.39 g/mol. Its IUPAC name is sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate
PubChem CID23706247
Molecular FormulaC15H21NaO5S
Molecular Weight336.39 g/mol
Exact Mass336.10
IUPAC Namesodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate
SMILESCCCC(C)C(C)(C)C(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H22O5S.Na/c1-5-8-11(2)15(3,4)14(16)20-12-9-6-7-10-13(12)21(17,18)19;/h6-7,9-11H,5,8H2,1-4H3,(H,17,18,19);/q;+1/p-1
InChIKeyRGVWZMBFFYPCCY-UHFFFAOYSA-M
XLogP-0.04
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate?
The IUPAC name of sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate (CID 23706247) is sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate.
What is the SMILES notation for sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate?
The canonical SMILES for sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate is CCCC(C)C(C)(C)C(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate?
The InChIKey is RGVWZMBFFYPCCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O5S.Na/c1-5-8-11(2)15(3,4)14(16)20-12-9-6-7-10-13(12)21(17,18)19;/h6-7,9-11H,5,8H2,1-4H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate?
sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate has a molecular weight of 336.39 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,2,3-trimethylhexanoyloxy)benzenesulfonate is sourced from PubChem (CID 23706247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).