3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide

C14H14O4S — CID 176765733

IUPAC3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide
SMILESCC(C)C1Oc2ccc3ccccc3c2S(=O)(=O)O1
InChIInChI=1S/C14H14O4S/c1-9(2)14-17-12-8-7-10-5-3-4-6-11(10)13(12)19(15,16)18-14/h3-9,14H,1-2H3
InChIKeyQXDWGZMULLOOBY-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.92
Rot. Bonds1

About 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide

3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide (PubChem CID 176765733) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide.

Molecular Properties

Compound Name3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide
PubChem CID176765733
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide
SMILESCC(C)C1Oc2ccc3ccccc3c2S(=O)(=O)O1
InChIInChI=1S/C14H14O4S/c1-9(2)14-17-12-8-7-10-5-3-4-6-11(10)13(12)19(15,16)18-14/h3-9,14H,1-2H3
InChIKeyQXDWGZMULLOOBY-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one
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2-methyl-N,N-di(propan-2-yl)naphthalene-1-carboxamide
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13-propan-2-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516604
N-propan-2-yl-3H-benzo[f]chromen-3-amine
CID 15698543
naphtho[1,2-g][1,3,2]benzodioxathiole 2,2-dioxide
CID 139815555
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CID 10085367
1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol
CID 102333568
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide?
The IUPAC name of 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide (CID 176765733) is 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide.
What is the SMILES notation for 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide?
The canonical SMILES for 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide is CC(C)C1Oc2ccc3ccccc3c2S(=O)(=O)O1.
What is the InChIKey of 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide?
The InChIKey is QXDWGZMULLOOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9(2)14-17-12-8-7-10-5-3-4-6-11(10)13(12)19(15,16)18-14/h3-9,14H,1-2H3.
What are the key properties of 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide?
3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide has a molecular weight of 278.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide is sourced from PubChem (CID 176765733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).