3-(benzenesulfinyl)benzene-1,2-diol

C12H10O3S — CID 22256980

IUPAC3-(benzenesulfinyl)benzene-1,2-diol
SMILESO=S(c1ccccc1)c1cccc(O)c1O
InChIInChI=1S/C12H10O3S/c13-10-7-4-8-11(12(10)14)16(15)9-5-2-1-3-6-9/h1-8,13-14H
InChIKeyKRQKSZQBKOZUOH-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.26
Rot. Bonds2

About 3-(benzenesulfinyl)benzene-1,2-diol

3-(benzenesulfinyl)benzene-1,2-diol (PubChem CID 22256980) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-(benzenesulfinyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(benzenesulfinyl)benzene-1,2-diol
PubChem CID22256980
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name3-(benzenesulfinyl)benzene-1,2-diol
SMILESO=S(c1ccccc1)c1cccc(O)c1O
InChIInChI=1S/C12H10O3S/c13-10-7-4-8-11(12(10)14)16(15)9-5-2-1-3-6-9/h1-8,13-14H
InChIKeyKRQKSZQBKOZUOH-UHFFFAOYSA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroxyphenyl)sulfinylbenzene-1,2-diol
CID 22601018
1-(benzenesulfinyl)naphthalene
CID 19876177
1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
2-(benzenesulfinyl)benzaldehyde
CID 86079855
1-chloro-3-[(R)-phenylsulfinyl]benzene
CID 93022884
[3-(benzenesulfinyl)-2-pyridinyl]methanol
CID 67272140
3-phenylbenzene-1,2-diol;sulfurous acid
CID 174366785
benzene-1,2,3-triol
CID 87074018
methyl 2-amino-5-(benzenesulfinyl)-4-hydroxybenzoate
CID 10732311
benzenesulfinylbenzene;1,1-diaminourea
CID 174862633
4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid
CID 10542460
benzenesulfinic acid;copper
CID 131882722

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)benzene-1,2-diol?
The IUPAC name of 3-(benzenesulfinyl)benzene-1,2-diol (CID 22256980) is 3-(benzenesulfinyl)benzene-1,2-diol.
What is the SMILES notation for 3-(benzenesulfinyl)benzene-1,2-diol?
The canonical SMILES for 3-(benzenesulfinyl)benzene-1,2-diol is O=S(c1ccccc1)c1cccc(O)c1O.
What is the InChIKey of 3-(benzenesulfinyl)benzene-1,2-diol?
The InChIKey is KRQKSZQBKOZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c13-10-7-4-8-11(12(10)14)16(15)9-5-2-1-3-6-9/h1-8,13-14H.
What are the key properties of 3-(benzenesulfinyl)benzene-1,2-diol?
3-(benzenesulfinyl)benzene-1,2-diol has a molecular weight of 234.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)benzene-1,2-diol is sourced from PubChem (CID 22256980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).