2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid

C11H14O4S — CID 87681776

IUPAC2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)O)ccc2O1
InChIInChI=1S/C11H14O4S/c1-11(2)6-5-8-7-9(16(12,13)14)3-4-10(8)15-11/h3-4,7H,5-6H2,1-2H3,(H,12,13,14)
InChIKeyUWIIBUBZDAFVMG-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.04
Rot. Bonds1

About 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid

2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid (PubChem CID 87681776) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid.

Molecular Properties

Compound Name2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
PubChem CID87681776
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)O)ccc2O1
InChIInChI=1S/C11H14O4S/c1-11(2)6-5-8-7-9(16(12,13)14)3-4-10(8)15-11/h3-4,7H,5-6H2,1-2H3,(H,12,13,14)
InChIKeyUWIIBUBZDAFVMG-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid?
The IUPAC name of 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid (CID 87681776) is 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid.
What is the SMILES notation for 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid?
The canonical SMILES for 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid is CC1(C)CCc2cc(S(=O)(=O)O)ccc2O1.
What is the InChIKey of 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid?
The InChIKey is UWIIBUBZDAFVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-11(2)6-5-8-7-9(16(12,13)14)3-4-10(8)15-11/h3-4,7H,5-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid?
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid is sourced from PubChem (CID 87681776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).