sodium 4-pentylbenzenesulfinate

C11H15NaO2S — CID 23714332

IUPACsodium 4-pentylbenzenesulfinate
SMILESCCCCCc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H16O2S.Na/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13;/h6-9H,2-5H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyIGWVBJLSRNJFOS-UHFFFAOYSA-M
MW234.30 g/mol
LogP-0.34
Rot. Bonds5

About sodium 4-pentylbenzenesulfinate

sodium 4-pentylbenzenesulfinate (PubChem CID 23714332) has the molecular formula C11H15NaO2S and a molecular weight of 234.30 g/mol. Its IUPAC name is sodium 4-pentylbenzenesulfinate.

Molecular Properties

Compound Namesodium 4-pentylbenzenesulfinate
PubChem CID23714332
Molecular FormulaC11H15NaO2S
Molecular Weight234.30 g/mol
Exact Mass234.07
IUPAC Namesodium 4-pentylbenzenesulfinate
SMILESCCCCCc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H16O2S.Na/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13;/h6-9H,2-5H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyIGWVBJLSRNJFOS-UHFFFAOYSA-M
XLogP-0.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.34
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-octylbenzenesulfinate
CID 23714330
4-pentylbenzenesulfinate
CID 18761763
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
(4-decylphenyl) sulfite
CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
lithium (4-dodecylphenyl) sulfite
CID 175083006
1-butyl-4-nonylbenzene
CID 59545302
(4-pentylphenyl)methanesulfinic acid
CID 174364743
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
sodium 2-(4-tridecylphenyl)acetate
CID 23717024

Frequently Asked Questions

What is the IUPAC name of sodium 4-pentylbenzenesulfinate?
The IUPAC name of sodium 4-pentylbenzenesulfinate (CID 23714332) is sodium 4-pentylbenzenesulfinate.
What is the SMILES notation for sodium 4-pentylbenzenesulfinate?
The canonical SMILES for sodium 4-pentylbenzenesulfinate is CCCCCc1ccc(S(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-pentylbenzenesulfinate?
The InChIKey is IGWVBJLSRNJFOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2S.Na/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13;/h6-9H,2-5H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 4-pentylbenzenesulfinate?
sodium 4-pentylbenzenesulfinate has a molecular weight of 234.30 g/mol, XLogP of -0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-pentylbenzenesulfinate is sourced from PubChem (CID 23714332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).