4-(3-methoxyphenyl)benzenesulfinate

C13H11O3S- — CID 57318230

IUPAC4-(3-methoxyphenyl)benzenesulfinate
SMILESCOc1cccc(-c2ccc(S(=O)[O-])cc2)c1
InChIInChI=1S/C13H12O3S/c1-16-12-4-2-3-11(9-12)10-5-7-13(8-6-10)17(14)15/h2-9H,1H3,(H,14,15)/p-1
InChIKeyXNULCBDEACOWGS-UHFFFAOYSA-M
MW247.30 g/mol
LogP2.60
Rot. Bonds3

About 4-(3-methoxyphenyl)benzenesulfinate

4-(3-methoxyphenyl)benzenesulfinate (PubChem CID 57318230) has the molecular formula C13H11O3S- and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)benzenesulfinate.

Molecular Properties

Compound Name4-(3-methoxyphenyl)benzenesulfinate
PubChem CID57318230
Molecular FormulaC13H11O3S-
Molecular Weight247.30 g/mol
Exact Mass247.04
IUPAC Name4-(3-methoxyphenyl)benzenesulfinate
SMILESCOc1cccc(-c2ccc(S(=O)[O-])cc2)c1
InChIInChI=1S/C13H12O3S/c1-16-12-4-2-3-11(9-12)10-5-7-13(8-6-10)17(14)15/h2-9H,1H3,(H,14,15)/p-1
InChIKeyXNULCBDEACOWGS-UHFFFAOYSA-M
XLogP2.60
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.60
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-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate
CID 175483701
4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate
CID 59506677
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
5-(3-methoxyphenyl)-2-methylphenol
CID 53218836
[4-(3-methoxyphenyl)phenyl]methanamine;hydrochloride
CID 71432523
disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
CID 59847586
3-(4-fluorophenyl)benzenesulfinate
CID 175483693
hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene
CID 158800989

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)benzenesulfinate?
The IUPAC name of 4-(3-methoxyphenyl)benzenesulfinate (CID 57318230) is 4-(3-methoxyphenyl)benzenesulfinate.
What is the SMILES notation for 4-(3-methoxyphenyl)benzenesulfinate?
The canonical SMILES for 4-(3-methoxyphenyl)benzenesulfinate is COc1cccc(-c2ccc(S(=O)[O-])cc2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)benzenesulfinate?
The InChIKey is XNULCBDEACOWGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O3S/c1-16-12-4-2-3-11(9-12)10-5-7-13(8-6-10)17(14)15/h2-9H,1H3,(H,14,15)/p-1.
What are the key properties of 4-(3-methoxyphenyl)benzenesulfinate?
4-(3-methoxyphenyl)benzenesulfinate has a molecular weight of 247.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)benzenesulfinate is sourced from PubChem (CID 57318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).