phenyl 4-methoxybenzenesulfinate

C13H12O3S — CID 20694097

IUPACphenyl 4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)Oc2ccccc2)cc1
InChIInChI=1S/C13H12O3S/c1-15-11-7-9-13(10-8-11)17(14)16-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyOCFXWMBPQINSHJ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.80
Rot. Bonds4

About phenyl 4-methoxybenzenesulfinate

phenyl 4-methoxybenzenesulfinate (PubChem CID 20694097) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is phenyl 4-methoxybenzenesulfinate.

Molecular Properties

Compound Namephenyl 4-methoxybenzenesulfinate
PubChem CID20694097
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Namephenyl 4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)Oc2ccccc2)cc1
InChIInChI=1S/C13H12O3S/c1-15-11-7-9-13(10-8-11)17(14)16-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyOCFXWMBPQINSHJ-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl) 4-methoxybenzenesulfinate
CID 20694096
(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate
CID 18683136
disodium;anisole;sulfite
CID 158776652
CID 172685187
CID 172685187
anisole;trihydrofluoride
CID 174796385
anisole;hydrochloride
CID 158800007
1-methoxy-4-(113C)methylsulfinylbenzene
CID 58500277
acetylene;anisole
CID 86033716
methyl (R)-benzenesulfinate
CID 11735002
diphenylmethanol;4-methoxybenzenesulfinic acid
CID 70461534
sodium (4-methoxyphenyl) sulfite
CID 175083766
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522

Frequently Asked Questions

What is the IUPAC name of phenyl 4-methoxybenzenesulfinate?
The IUPAC name of phenyl 4-methoxybenzenesulfinate (CID 20694097) is phenyl 4-methoxybenzenesulfinate.
What is the SMILES notation for phenyl 4-methoxybenzenesulfinate?
The canonical SMILES for phenyl 4-methoxybenzenesulfinate is COc1ccc(S(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-methoxybenzenesulfinate?
The InChIKey is OCFXWMBPQINSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-15-11-7-9-13(10-8-11)17(14)16-12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of phenyl 4-methoxybenzenesulfinate?
phenyl 4-methoxybenzenesulfinate has a molecular weight of 248.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methoxybenzenesulfinate is sourced from PubChem (CID 20694097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).