3-propan-2-ylbenzene-1,2-disulfonic acid

C9H12O6S2 — CID 21149752

IUPAC3-propan-2-ylbenzene-1,2-disulfonic acid
SMILESCC(C)c1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C9H12O6S2/c1-6(2)7-4-3-5-8(16(10,11)12)9(7)17(13,14)15/h3-6H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyNZDMEVRRRUTNMT-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.30
Rot. Bonds3

About 3-propan-2-ylbenzene-1,2-disulfonic acid

3-propan-2-ylbenzene-1,2-disulfonic acid (PubChem CID 21149752) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-propan-2-ylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-propan-2-ylbenzene-1,2-disulfonic acid
PubChem CID21149752
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name3-propan-2-ylbenzene-1,2-disulfonic acid
SMILESCC(C)c1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C9H12O6S2/c1-6(2)7-4-3-5-8(16(10,11)12)9(7)17(13,14)15/h3-6H,1-2H3,(H,10,11,12)(H,13,14,15)
InChIKeyNZDMEVRRRUTNMT-UHFFFAOYSA-N
XLogP1.30
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
3-amino-2-propan-2-ylbenzenesulfonic acid
CID 126686615
4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
CID 19828064
2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid
CID 154362313
4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid
CID 88917427
2-amino-3-propan-2-ylbenzenesulfonamide
CID 67063379
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
2-methyl-6-propan-2-ylbenzenesulfonamide
CID 43173644
3-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 88516198
azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
CID 173448349
calcium;2-but-3-en-2-ylbenzenesulfonic acid;hydride
CID 174836323

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylbenzene-1,2-disulfonic acid?
The IUPAC name of 3-propan-2-ylbenzene-1,2-disulfonic acid (CID 21149752) is 3-propan-2-ylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 3-propan-2-ylbenzene-1,2-disulfonic acid?
The canonical SMILES for 3-propan-2-ylbenzene-1,2-disulfonic acid is CC(C)c1cccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-propan-2-ylbenzene-1,2-disulfonic acid?
The InChIKey is NZDMEVRRRUTNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c1-6(2)7-4-3-5-8(16(10,11)12)9(7)17(13,14)15/h3-6H,1-2H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 3-propan-2-ylbenzene-1,2-disulfonic acid?
3-propan-2-ylbenzene-1,2-disulfonic acid has a molecular weight of 280.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 21149752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).