sodium 4-undecoxybenzenesulfonate

C17H27NaO4S — CID 139816425

IUPACsodium 4-undecoxybenzenesulfonate
SMILESCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-15-21-16-11-13-17(14-12-16)22(18,19)20;/h11-14H,2-10,15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyASUQNZNTMVWZPG-UHFFFAOYSA-M
MW350.46 g/mol
LogP1.50
Rot. Bonds12

About sodium 4-undecoxybenzenesulfonate

sodium 4-undecoxybenzenesulfonate (PubChem CID 139816425) has the molecular formula C17H27NaO4S and a molecular weight of 350.46 g/mol. Its IUPAC name is sodium 4-undecoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-undecoxybenzenesulfonate
PubChem CID139816425
Molecular FormulaC17H27NaO4S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Namesodium 4-undecoxybenzenesulfonate
SMILESCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-15-21-16-11-13-17(14-12-16)22(18,19)20;/h11-14H,2-10,15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyASUQNZNTMVWZPG-UHFFFAOYSA-M
XLogP1.50
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.50
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

disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975
1,4-dipentoxybenzene
CID 18314717
sodium 4-(11-carboxyundecoxy)benzenesulfonate
CID 154729596
sodium;benzenesulfonate;dodecane
CID 23720024
(4-octoxyphenyl) methanesulfonate
CID 174582509
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040

Frequently Asked Questions

What is the IUPAC name of sodium 4-undecoxybenzenesulfonate?
The IUPAC name of sodium 4-undecoxybenzenesulfonate (CID 139816425) is sodium 4-undecoxybenzenesulfonate.
What is the SMILES notation for sodium 4-undecoxybenzenesulfonate?
The canonical SMILES for sodium 4-undecoxybenzenesulfonate is CCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-undecoxybenzenesulfonate?
The InChIKey is ASUQNZNTMVWZPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-15-21-16-11-13-17(14-12-16)22(18,19)20;/h11-14H,2-10,15H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-undecoxybenzenesulfonate?
sodium 4-undecoxybenzenesulfonate has a molecular weight of 350.46 g/mol, XLogP of 1.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-undecoxybenzenesulfonate is sourced from PubChem (CID 139816425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).