4-pentylbenzenesulfinate

C11H15O2S- — CID 18761763

IUPAC4-pentylbenzenesulfinate
SMILESCCCCCc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13/h6-9H,2-5H2,1H3,(H,12,13)/p-1
InChIKeyHWKOWGQODZALAO-UHFFFAOYSA-M
MW211.31 g/mol
LogP2.66
Rot. Bonds5

About 4-pentylbenzenesulfinate

4-pentylbenzenesulfinate (PubChem CID 18761763) has the molecular formula C11H15O2S- and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-pentylbenzenesulfinate.

Molecular Properties

Compound Name4-pentylbenzenesulfinate
PubChem CID18761763
Molecular FormulaC11H15O2S-
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name4-pentylbenzenesulfinate
SMILESCCCCCc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13/h6-9H,2-5H2,1H3,(H,12,13)/p-1
InChIKeyHWKOWGQODZALAO-UHFFFAOYSA-M
XLogP2.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.66
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
sodium 4-octylbenzenesulfinate
CID 23714330
1-butyl-4-(4-butylphenyl)sulfinylbenzene
CID 67534352
(4-decylphenyl) sulfite
CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195
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
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 4-pentylbenzenesulfinate?
The IUPAC name of 4-pentylbenzenesulfinate (CID 18761763) is 4-pentylbenzenesulfinate.
What is the SMILES notation for 4-pentylbenzenesulfinate?
The canonical SMILES for 4-pentylbenzenesulfinate is CCCCCc1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-pentylbenzenesulfinate?
The InChIKey is HWKOWGQODZALAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2S/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13/h6-9H,2-5H2,1H3,(H,12,13)/p-1.
What are the key properties of 4-pentylbenzenesulfinate?
4-pentylbenzenesulfinate has a molecular weight of 211.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylbenzenesulfinate is sourced from PubChem (CID 18761763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).