sodium 4-octylbenzenesulfinate

C14H21NaO2S — CID 23714330

IUPACsodium 4-octylbenzenesulfinate
SMILESCCCCCCCCc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H22O2S.Na/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)17(15)16;/h9-12H,2-8H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyCSZRTTCJJXGZBQ-UHFFFAOYSA-M
MW276.38 g/mol
LogP0.83
Rot. Bonds8

About sodium 4-octylbenzenesulfinate

sodium 4-octylbenzenesulfinate (PubChem CID 23714330) has the molecular formula C14H21NaO2S and a molecular weight of 276.38 g/mol. Its IUPAC name is sodium 4-octylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-octylbenzenesulfinate
PubChem CID23714330
Molecular FormulaC14H21NaO2S
Molecular Weight276.38 g/mol
Exact Mass276.12
IUPAC Namesodium 4-octylbenzenesulfinate
SMILESCCCCCCCCc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H22O2S.Na/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)17(15)16;/h9-12H,2-8H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyCSZRTTCJJXGZBQ-UHFFFAOYSA-M
XLogP0.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium 4-pentylbenzenesulfinate
CID 23714332
4-pentylbenzenesulfinate
CID 18761763
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
(4-decylphenyl) sulfite
CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
1-butyl-4-nonylbenzene
CID 59545302
1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
lithium (4-dodecylphenyl) sulfite
CID 175083006
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
1-ethyl-4-octacosylbenzene
CID 175218304

Frequently Asked Questions

What is the IUPAC name of sodium 4-octylbenzenesulfinate?
The IUPAC name of sodium 4-octylbenzenesulfinate (CID 23714330) is sodium 4-octylbenzenesulfinate.
What is the SMILES notation for sodium 4-octylbenzenesulfinate?
The canonical SMILES for sodium 4-octylbenzenesulfinate is CCCCCCCCc1ccc(S(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-octylbenzenesulfinate?
The InChIKey is CSZRTTCJJXGZBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O2S.Na/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)17(15)16;/h9-12H,2-8H2,1H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 4-octylbenzenesulfinate?
sodium 4-octylbenzenesulfinate has a molecular weight of 276.38 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-octylbenzenesulfinate is sourced from PubChem (CID 23714330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).