sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate

C24H41NaO4S — CID 101315558

IUPACsodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
SMILESCCCCCCCc1cccc(OCCCCS(=O)(=O)[O-])c1CCCCCCC.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-16-22-17-15-19-24(23(22)18-12-10-8-6-4-2)28-20-13-14-21-29(25,26)27;/h15,17,19H,3-14,16,18,20-21H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyGARZSCRMMUWUPS-UHFFFAOYSA-M
MW448.65 g/mol
LogP3.42
Rot. Bonds18

About sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate

sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate (PubChem CID 101315558) has the molecular formula C24H41NaO4S and a molecular weight of 448.65 g/mol. Its IUPAC name is sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
PubChem CID101315558
Molecular FormulaC24H41NaO4S
Molecular Weight448.65 g/mol
Exact Mass448.26
IUPAC Namesodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
SMILESCCCCCCCc1cccc(OCCCCS(=O)(=O)[O-])c1CCCCCCC.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-16-22-17-15-19-24(23(22)18-12-10-8-6-4-2)28-20-13-14-21-29(25,26)27;/h15,17,19H,3-14,16,18,20-21H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyGARZSCRMMUWUPS-UHFFFAOYSA-M
XLogP3.42
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.42
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

4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
sodium 1-(2,3-dioctylphenoxy)butane-2-sulfonate
CID 101315798
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
CID 101315306
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate?
The IUPAC name of sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate (CID 101315558) is sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate.
What is the SMILES notation for sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate?
The canonical SMILES for sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate is CCCCCCCc1cccc(OCCCCS(=O)(=O)[O-])c1CCCCCCC.[Na+].
What is the InChIKey of sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate?
The InChIKey is GARZSCRMMUWUPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O4S.Na/c1-3-5-7-9-11-16-22-17-15-19-24(23(22)18-12-10-8-6-4-2)28-20-13-14-21-29(25,26)27;/h15,17,19H,3-14,16,18,20-21H2,1-2H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate?
sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate has a molecular weight of 448.65 g/mol, XLogP of 3.42, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate is sourced from PubChem (CID 101315558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).