4-(2-ethylbutoxy)benzenesulfinate

C12H17O3S- — CID 153445446

IUPAC4-(2-ethylbutoxy)benzenesulfinate
SMILESCCC(CC)COc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C12H18O3S/c1-3-10(4-2)9-15-11-5-7-12(8-6-11)16(13)14/h5-8,10H,3-4,9H2,1-2H3,(H,13,14)/p-1
InChIKeySPHGAPZIIZQBJN-UHFFFAOYSA-M
MW241.33 g/mol
LogP2.74
Rot. Bonds6

About 4-(2-ethylbutoxy)benzenesulfinate

4-(2-ethylbutoxy)benzenesulfinate (PubChem CID 153445446) has the molecular formula C12H17O3S- and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(2-ethylbutoxy)benzenesulfinate.

Molecular Properties

Compound Name4-(2-ethylbutoxy)benzenesulfinate
PubChem CID153445446
Molecular FormulaC12H17O3S-
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name4-(2-ethylbutoxy)benzenesulfinate
SMILESCCC(CC)COc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C12H18O3S/c1-3-10(4-2)9-15-11-5-7-12(8-6-11)16(13)14/h5-8,10H,3-4,9H2,1-2H3,(H,13,14)/p-1
InChIKeySPHGAPZIIZQBJN-UHFFFAOYSA-M
XLogP2.74
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128
1-(bromomethyl)-4-(2-ethylbutoxy)benzene
CID 82929266
[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide
CID 82929384
ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
CID 143417724
2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
CID 18416698
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
(NE)-N-[1-[4-(2-ethylbutoxy)phenyl]ethylidene]hydroxylamine
CID 82926938
4-[2-(hydroxymethyl)butoxy]phenol
CID 117241981

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutoxy)benzenesulfinate?
The IUPAC name of 4-(2-ethylbutoxy)benzenesulfinate (CID 153445446) is 4-(2-ethylbutoxy)benzenesulfinate.
What is the SMILES notation for 4-(2-ethylbutoxy)benzenesulfinate?
The canonical SMILES for 4-(2-ethylbutoxy)benzenesulfinate is CCC(CC)COc1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-(2-ethylbutoxy)benzenesulfinate?
The InChIKey is SPHGAPZIIZQBJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O3S/c1-3-10(4-2)9-15-11-5-7-12(8-6-11)16(13)14/h5-8,10H,3-4,9H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 4-(2-ethylbutoxy)benzenesulfinate?
4-(2-ethylbutoxy)benzenesulfinate has a molecular weight of 241.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutoxy)benzenesulfinate is sourced from PubChem (CID 153445446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).