5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide

C22H36O4S — CID 140897963

IUPAC5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
SMILESCCCCCCCCCCCCCCCCc1ccc2c(c1)OS(=O)(=O)O2
InChIInChI=1S/C22H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-22(19-20)26-27(23,24)25-21/h17-19H,2-16H2,1H3
InChIKeyTXJQCUWYLDHTFK-UHFFFAOYSA-N
MW396.59 g/mol
LogP6.73
Rot. Bonds15

About 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide

5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide (PubChem CID 140897963) has the molecular formula C22H36O4S and a molecular weight of 396.59 g/mol. Its IUPAC name is 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide.

Molecular Properties

Compound Name5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
PubChem CID140897963
Molecular FormulaC22H36O4S
Molecular Weight396.59 g/mol
Exact Mass396.23
IUPAC Name5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide
SMILESCCCCCCCCCCCCCCCCc1ccc2c(c1)OS(=O)(=O)O2
InChIInChI=1S/C22H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-22(19-20)26-27(23,24)25-21/h17-19H,2-16H2,1H3
InChIKeyTXJQCUWYLDHTFK-UHFFFAOYSA-N
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59545302
6-decylthieno[3,4-b][1,4]benzodioxine
CID 132936936
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CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 59545571
4-hexadecyl-[1,3,2]dioxathiolo[4,5-c]pyridine 2,2-dioxide
CID 141225874
1,3-di(tetradecyl)benzene
CID 91053224
1,2-dimethyl-4-octylbenzene
CID 14044616
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide?
The IUPAC name of 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide (CID 140897963) is 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide.
What is the SMILES notation for 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide?
The canonical SMILES for 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide is CCCCCCCCCCCCCCCCc1ccc2c(c1)OS(=O)(=O)O2.
What is the InChIKey of 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide?
The InChIKey is TXJQCUWYLDHTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-22(19-20)26-27(23,24)25-21/h17-19H,2-16H2,1H3.
What are the key properties of 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide?
5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide has a molecular weight of 396.59 g/mol, XLogP of 6.73, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-1,3,2λ6-benzodioxathiole 2,2-dioxide is sourced from PubChem (CID 140897963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).