sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate

C20H33NaO4S — CID 101315306

IUPACsodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
SMILESCCCCCc1cccc(OC(C)C(C)S(=O)(=O)[O-])c1CCCCC.[Na+]
InChIInChI=1S/C20H34O4S.Na/c1-5-7-9-12-18-13-11-15-20(19(18)14-10-8-6-2)24-16(3)17(4)25(21,22)23;/h11,13,15-17H,5-10,12,14H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyIPGRTSHBMKSTGE-UHFFFAOYSA-M
MW392.54 g/mol
LogP1.86
Rot. Bonds12

About sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate

sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate (PubChem CID 101315306) has the molecular formula C20H33NaO4S and a molecular weight of 392.54 g/mol. Its IUPAC name is sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
PubChem CID101315306
Molecular FormulaC20H33NaO4S
Molecular Weight392.54 g/mol
Exact Mass392.20
IUPAC Namesodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
SMILESCCCCCc1cccc(OC(C)C(C)S(=O)(=O)[O-])c1CCCCC.[Na+]
InChIInChI=1S/C20H34O4S.Na/c1-5-7-9-12-18-13-11-15-20(19(18)14-10-8-6-2)24-16(3)17(4)25(21,22)23;/h11,13,15-17H,5-10,12,14H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyIPGRTSHBMKSTGE-UHFFFAOYSA-M
XLogP1.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.86
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

3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
CID 101315619
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate
CID 101315798
3-(2,3-diheptylphenoxy)butane-1-sulfonic acid
CID 101315571
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
CID 101315558
2-[2-(2,3-dipentylphenoxy)propyl]phenol
CID 67178036
1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene
CID 101318693
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
CID 101315600
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate?
The IUPAC name of sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate (CID 101315306) is sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate?
The canonical SMILES for sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate is CCCCCc1cccc(OC(C)C(C)S(=O)(=O)[O-])c1CCCCC.[Na+].
What is the InChIKey of sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate?
The InChIKey is IPGRTSHBMKSTGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O4S.Na/c1-5-7-9-12-18-13-11-15-20(19(18)14-10-8-6-2)24-16(3)17(4)25(21,22)23;/h11,13,15-17H,5-10,12,14H2,1-4H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate?
sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate has a molecular weight of 392.54 g/mol, XLogP of 1.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate is sourced from PubChem (CID 101315306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).