4-pentan-2-ylbenzenesulfinate

C11H15O2S- — CID 144614956

IUPAC4-pentan-2-ylbenzenesulfinate
SMILESCCCC(C)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C11H16O2S/c1-3-4-9(2)10-5-7-11(8-6-10)14(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/p-1
InChIKeyIFFJIEFHVQEMHF-UHFFFAOYSA-M
MW211.31 g/mol
LogP2.83
Rot. Bonds4

About 4-pentan-2-ylbenzenesulfinate

4-pentan-2-ylbenzenesulfinate (PubChem CID 144614956) has the molecular formula C11H15O2S- and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-pentan-2-ylbenzenesulfinate.

Molecular Properties

Compound Name4-pentan-2-ylbenzenesulfinate
PubChem CID144614956
Molecular FormulaC11H15O2S-
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name4-pentan-2-ylbenzenesulfinate
SMILESCCCC(C)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C11H16O2S/c1-3-4-9(2)10-5-7-11(8-6-10)14(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/p-1
InChIKeyIFFJIEFHVQEMHF-UHFFFAOYSA-M
XLogP2.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pentan-2-ylbenzenesulfonamide
CID 134449965
pentan-2-ylbenzene
CID 17627
1-(chloromethyl)-4-pentan-2-ylbenzene
CID 19353579
4-[(2S)-pentan-2-yl]pyridine
CID 166675231
4-pentylbenzenesulfinate
CID 18761763
ethane;1-ethenyl-4-pentan-2-ylbenzene
CID 178004325
2-methyl-5-pentan-2-ylphenol
CID 130033342
1-iodo-4-(4-pentan-2-ylphenyl)iodanuidylbenzene
CID 176659837
1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene
CID 98507106
4-(4-pentan-2-ylphenoxy)aniline
CID 19386569
1-methyl-4-(5-methyloctan-2-yl)benzene
CID 143286559
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010

Frequently Asked Questions

What is the IUPAC name of 4-pentan-2-ylbenzenesulfinate?
The IUPAC name of 4-pentan-2-ylbenzenesulfinate (CID 144614956) is 4-pentan-2-ylbenzenesulfinate.
What is the SMILES notation for 4-pentan-2-ylbenzenesulfinate?
The canonical SMILES for 4-pentan-2-ylbenzenesulfinate is CCCC(C)c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-pentan-2-ylbenzenesulfinate?
The InChIKey is IFFJIEFHVQEMHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2S/c1-3-4-9(2)10-5-7-11(8-6-10)14(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 4-pentan-2-ylbenzenesulfinate?
4-pentan-2-ylbenzenesulfinate has a molecular weight of 211.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-ylbenzenesulfinate is sourced from PubChem (CID 144614956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).