5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid

C11H16O5S2 — CID 163674992

IUPAC5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid
SMILESCCC(C)c1cc(S(=O)O)c(OC)c(S(=O)O)c1
InChIInChI=1S/C11H16O5S2/c1-4-7(2)8-5-9(17(12)13)11(16-3)10(6-8)18(14)15/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJFWLLORSLXWESL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.37
Rot. Bonds5

About 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid

5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid (PubChem CID 163674992) has the molecular formula C11H16O5S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid.

Molecular Properties

Compound Name5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid
PubChem CID163674992
Molecular FormulaC11H16O5S2
Molecular Weight292.38 g/mol
Exact Mass292.04
IUPAC Name5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid
SMILESCCC(C)c1cc(S(=O)O)c(OC)c(S(=O)O)c1
InChIInChI=1S/C11H16O5S2/c1-4-7(2)8-5-9(17(12)13)11(16-3)10(6-8)18(14)15/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJFWLLORSLXWESL-UHFFFAOYSA-N
XLogP2.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2S)-butan-2-yl]-2,3-dimethoxyphenol
CID 163966789
5-butan-2-yl-2,3-dimethoxyphenol
CID 22974622
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
6-butan-2-yl-4-methoxyquinoline-2-carboxylic acid
CID 102941998
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
4-butan-2-yl-2,6-diethylaniline
CID 12905471
5,17-bis[(2S)-butan-2-yl]-11,23-diethyl-28-methoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
CID 90275133
(3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid
CID 70888215
N-[4-[(2S)-butan-2-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 40950429
1-bromo-4-butan-2-yl-2-methoxybenzene;ethane
CID 166461083
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid?
The IUPAC name of 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid (CID 163674992) is 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid.
What is the SMILES notation for 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid?
The canonical SMILES for 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid is CCC(C)c1cc(S(=O)O)c(OC)c(S(=O)O)c1.
What is the InChIKey of 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid?
The InChIKey is JFWLLORSLXWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S2/c1-4-7(2)8-5-9(17(12)13)11(16-3)10(6-8)18(14)15/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid?
5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid has a molecular weight of 292.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-methoxybenzene-1,3-disulfinic acid is sourced from PubChem (CID 163674992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).