2,3-dimethylpentalene-1-sulfonic acid

C10H10O3S — CID 175271351

IUPAC2,3-dimethylpentalene-1-sulfonic acid
SMILESCC1=C2C=CC=C2C(S(=O)(=O)O)=C1C
InChIInChI=1S/C10H10O3S/c1-6-7(2)10(14(11,12)13)9-5-3-4-8(6)9/h3-5H,1-2H3,(H,11,12,13)
InChIKeyJPMXMPRQCHLGQD-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.97
Rot. Bonds1

About 2,3-dimethylpentalene-1-sulfonic acid

2,3-dimethylpentalene-1-sulfonic acid (PubChem CID 175271351) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2,3-dimethylpentalene-1-sulfonic acid.

Molecular Properties

Compound Name2,3-dimethylpentalene-1-sulfonic acid
PubChem CID175271351
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2,3-dimethylpentalene-1-sulfonic acid
SMILESCC1=C2C=CC=C2C(S(=O)(=O)O)=C1C
InChIInChI=1S/C10H10O3S/c1-6-7(2)10(14(11,12)13)9-5-3-4-8(6)9/h3-5H,1-2H3,(H,11,12,13)
InChIKeyJPMXMPRQCHLGQD-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethylpentalene-1-sulfonic 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

Paraxylenesulfonic acid
CID 57065070
2-(Cyclooctatetraenyl)ethanesulfonic acid
CID 91220303
2,6-Dimethyl-4-(trifluoromethyl)pentalene-1-sulfonic acid
CID 174348247
3-Methylcyclohexa-1,3-diene-1-sulfonic acid
CID 19895797
6-Methylcyclohexa-1,5-diene-1-sulfonic acid
CID 20405390
2-Methylcyclohexa-1,3-diene-1-sulfonic acid
CID 21653706
(2E,4E)-3-methylnona-2,4-diene-2-sulfonic acid
CID 22930335
(2E,4E,6E)-3-methylnona-2,4,6-triene-2-sulfonic acid
CID 22930342
4-Methylpenta-2,4-diene-2-sulfonic acid
CID 54376530
(E)-3-ethenylpent-3-ene-1-sulfonic acid
CID 58174577
3-Methylnona-2,4-diene-2-sulfonic acid
CID 74010618
3-Methylnona-2,4,6-triene-2-sulfonic acid
CID 74010619

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpentalene-1-sulfonic acid?
The IUPAC name of 2,3-dimethylpentalene-1-sulfonic acid (CID 175271351) is 2,3-dimethylpentalene-1-sulfonic acid.
What is the SMILES notation for 2,3-dimethylpentalene-1-sulfonic acid?
The canonical SMILES for 2,3-dimethylpentalene-1-sulfonic acid is CC1=C2C=CC=C2C(S(=O)(=O)O)=C1C.
What is the InChIKey of 2,3-dimethylpentalene-1-sulfonic acid?
The InChIKey is JPMXMPRQCHLGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-6-7(2)10(14(11,12)13)9-5-3-4-8(6)9/h3-5H,1-2H3,(H,11,12,13).
What are the key properties of 2,3-dimethylpentalene-1-sulfonic acid?
2,3-dimethylpentalene-1-sulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpentalene-1-sulfonic acid is sourced from PubChem (CID 175271351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).