3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid

C16H18O4S — CID 86612270

IUPAC3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc2c(c1)CCCO2
InChIInChI=1S/C9H10O.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4,6H,3,5,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyFORFLKUWMYSDTQ-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.25
Rot. Bonds1

About 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid

3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid (PubChem CID 86612270) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid
PubChem CID86612270
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc2c(c1)CCCO2
InChIInChI=1S/C9H10O.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4,6H,3,5,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyFORFLKUWMYSDTQ-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.25
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 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid?
The IUPAC name of 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid (CID 86612270) is 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid?
The canonical SMILES for 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.c1ccc2c(c1)CCCO2.
What is the InChIKey of 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid?
The InChIKey is FORFLKUWMYSDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4,6H,3,5,7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid?
3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid has a molecular weight of 306.38 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86612270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).