(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate

C17H18O5S — CID 26944194

IUPAC(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H18O5S/c1-12(2)13-3-5-14(6-4-13)22-23(18,19)15-7-8-16-17(11-15)21-10-9-20-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLYNSMZKFYROPIS-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.35
Rot. Bonds4

About (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate

(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (PubChem CID 26944194) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
PubChem CID26944194
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H18O5S/c1-12(2)13-3-5-14(6-4-13)22-23(18,19)15-7-8-16-17(11-15)21-10-9-20-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyLYNSMZKFYROPIS-UHFFFAOYSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 7510280
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
(2-ethoxyphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26948912
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine
CID 64644677
(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26949328
N-(2-aminoethyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 28707999
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The IUPAC name of (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (CID 26944194) is (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The canonical SMILES for (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is CC(C)c1ccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The InChIKey is LYNSMZKFYROPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12(2)13-3-5-14(6-4-13)22-23(18,19)15-7-8-16-17(11-15)21-10-9-20-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate has a molecular weight of 334.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is sourced from PubChem (CID 26944194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).