sodium 1-(4-nonylphenoxy)butane-1-sulfonate

C19H31NaO4S — CID 23679654

IUPACsodium 1-(4-nonylphenoxy)butane-1-sulfonate
SMILESCCCCCCCCCc1ccc(OC(CCC)S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H32O4S.Na/c1-3-5-6-7-8-9-10-12-17-13-15-18(16-14-17)23-19(11-4-2)24(20,21)22;/h13-16,19H,3-12H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyIQMWQJFFFYTTEY-UHFFFAOYSA-M
MW378.51 g/mol
LogP2.03
Rot. Bonds13

About sodium 1-(4-nonylphenoxy)butane-1-sulfonate

sodium 1-(4-nonylphenoxy)butane-1-sulfonate (PubChem CID 23679654) has the molecular formula C19H31NaO4S and a molecular weight of 378.51 g/mol. Its IUPAC name is sodium 1-(4-nonylphenoxy)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(4-nonylphenoxy)butane-1-sulfonate
PubChem CID23679654
Molecular FormulaC19H31NaO4S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Namesodium 1-(4-nonylphenoxy)butane-1-sulfonate
SMILESCCCCCCCCCc1ccc(OC(CCC)S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H32O4S.Na/c1-3-5-6-7-8-9-10-12-17-13-15-18(16-14-17)23-19(11-4-2)24(20,21)22;/h13-16,19H,3-12H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeyIQMWQJFFFYTTEY-UHFFFAOYSA-M
XLogP2.03
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.03
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 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
CID 141171179
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
CID 101315600
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
butyl 4-hexadecylbenzenesulfonate
CID 57158675
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547

Frequently Asked Questions

What is the IUPAC name of sodium 1-(4-nonylphenoxy)butane-1-sulfonate?
The IUPAC name of sodium 1-(4-nonylphenoxy)butane-1-sulfonate (CID 23679654) is sodium 1-(4-nonylphenoxy)butane-1-sulfonate.
What is the SMILES notation for sodium 1-(4-nonylphenoxy)butane-1-sulfonate?
The canonical SMILES for sodium 1-(4-nonylphenoxy)butane-1-sulfonate is CCCCCCCCCc1ccc(OC(CCC)S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 1-(4-nonylphenoxy)butane-1-sulfonate?
The InChIKey is IQMWQJFFFYTTEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O4S.Na/c1-3-5-6-7-8-9-10-12-17-13-15-18(16-14-17)23-19(11-4-2)24(20,21)22;/h13-16,19H,3-12H2,1-2H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 1-(4-nonylphenoxy)butane-1-sulfonate?
sodium 1-(4-nonylphenoxy)butane-1-sulfonate has a molecular weight of 378.51 g/mol, XLogP of 2.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4-nonylphenoxy)butane-1-sulfonate is sourced from PubChem (CID 23679654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).