sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate

C26H45NaO4S — CID 101315798

IUPACsodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate
SMILESCCCCCCCCc1cccc(OCC(CC)S(=O)(=O)[O-])c1CCCCCCCC.[Na+]
InChIInChI=1S/C26H46O4S.Na/c1-4-7-9-11-13-15-18-23-19-17-21-26(30-22-24(6-3)31(27,28)29)25(23)20-16-14-12-10-8-5-2;/h17,19,21,24H,4-16,18,20,22H2,1-3H3,(H,27,28,29);/q;+1/p-1
InChIKeyUZOKKOBVIGCOEL-UHFFFAOYSA-M
MW476.70 g/mol
LogP4.20
Rot. Bonds19

About sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate

sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate (PubChem CID 101315798) has the molecular formula C26H45NaO4S and a molecular weight of 476.70 g/mol. Its IUPAC name is sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate
PubChem CID101315798
Molecular FormulaC26H45NaO4S
Molecular Weight476.70 g/mol
Exact Mass476.29
IUPAC Namesodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate
SMILESCCCCCCCCc1cccc(OCC(CC)S(=O)(=O)[O-])c1CCCCCCCC.[Na+]
InChIInChI=1S/C26H46O4S.Na/c1-4-7-9-11-13-15-18-23-19-17-21-26(30-22-24(6-3)31(27,28)29)25(23)20-16-14-12-10-8-5-2;/h17,19,21,24H,4-16,18,20,22H2,1-3H3,(H,27,28,29);/q;+1/p-1
InChIKeyUZOKKOBVIGCOEL-UHFFFAOYSA-M
XLogP4.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2,6-dioctylphenoxy)butane-2-sulfonate
CID 101315804
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606
sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
CID 101315558
sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
CID 101315306
sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315954
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
(2,3-dioctylphenyl) sulfo sulfate
CID 123552516
[2,3-di(nonyl)phenoxy] dihydrogen phosphate
CID 88692553

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate?
The IUPAC name of sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate (CID 101315798) is sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate?
The canonical SMILES for sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate is CCCCCCCCc1cccc(OCC(CC)S(=O)(=O)[O-])c1CCCCCCCC.[Na+].
What is the InChIKey of sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate?
The InChIKey is UZOKKOBVIGCOEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H46O4S.Na/c1-4-7-9-11-13-15-18-23-19-17-21-26(30-22-24(6-3)31(27,28)29)25(23)20-16-14-12-10-8-5-2;/h17,19,21,24H,4-16,18,20,22H2,1-3H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate?
sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate has a molecular weight of 476.70 g/mol, XLogP of 4.20, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate is sourced from PubChem (CID 101315798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).