5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C11H13Cl2NO3S — CID 25011379

IUPAC5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO3S/c12-10-2-1-9(7-11(10)13)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2
InChIKeyGAIRNWZZYJRZAY-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.16
Rot. Bonds2

About 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011379) has the molecular formula C11H13Cl2NO3S and a molecular weight of 310.20 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011379
Molecular FormulaC11H13Cl2NO3S
Molecular Weight310.20 g/mol
Exact Mass309.00
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO3S/c12-10-2-1-9(7-11(10)13)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2
InChIKeyGAIRNWZZYJRZAY-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 25011379) is 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOCCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is GAIRNWZZYJRZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S/c12-10-2-1-9(7-11(10)13)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2.
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 310.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).