sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate

C18H29NaO5S — CID 23678864

IUPACsodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O5S.Na/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)23-11-10-22-12-13-24(19,20)21;/h6-9H,10-14H2,1-5H3,(H,19,20,21);/q;+1/p-1
InChIKeyXBMBHKZYEXQONC-UHFFFAOYSA-M
MW380.48 g/mol
LogP0.34
Rot. Bonds9

About sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate

sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate (PubChem CID 23678864) has the molecular formula C18H29NaO5S and a molecular weight of 380.48 g/mol. Its IUPAC name is sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate
PubChem CID23678864
Molecular FormulaC18H29NaO5S
Molecular Weight380.48 g/mol
Exact Mass380.16
IUPAC Namesodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C18H30O5S.Na/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)23-11-10-22-12-13-24(19,20)21;/h6-9H,10-14H2,1-5H3,(H,19,20,21);/q;+1/p-1
InChIKeyXBMBHKZYEXQONC-UHFFFAOYSA-M
XLogP0.34
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate?
The IUPAC name of sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate (CID 23678864) is sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate.
What is the SMILES notation for sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate?
The canonical SMILES for sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate is CC(C)(C)CC(C)(C)c1ccc(OCCOCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate?
The InChIKey is XBMBHKZYEXQONC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O5S.Na/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)23-11-10-22-12-13-24(19,20)21;/h6-9H,10-14H2,1-5H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate?
sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate has a molecular weight of 380.48 g/mol, XLogP of 0.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanesulfonate is sourced from PubChem (CID 23678864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).