2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride

C11H11Cl2NO3S — CID 84818732

IUPAC2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C11H11Cl2NO3S/c12-10-7-8(3-4-9(10)11(13)15)14-5-1-2-6-18(14,16)17/h3-4,7H,1-2,5-6H2
InChIKeyVVJZBSGFLJQPFN-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.65
Rot. Bonds2

About 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride

2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride (PubChem CID 84818732) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride
PubChem CID84818732
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C11H11Cl2NO3S/c12-10-7-8(3-4-9(10)11(13)15)14-5-1-2-6-18(14,16)17/h3-4,7H,1-2,5-6H2
InChIKeyVVJZBSGFLJQPFN-UHFFFAOYSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618017
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
2-chloro-N-(2-cyanopropan-2-yl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110615002
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-prop-2-enylbenzamide
CID 7685760
2-chloro-N-(3-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685766
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295545
N-(4-carbamoylphenyl)-2-chloro-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7499041
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 71706179
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(2-propan-2-yloxyethyl)benzamide
CID 110416600
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-2-pyridinyl)benzamide
CID 7658986
[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589210
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
CID 110205066

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride (CID 84818732) is 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride is O=C(Cl)c1ccc(N2CCCCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride?
The InChIKey is VVJZBSGFLJQPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c12-10-7-8(3-4-9(10)11(13)15)14-5-1-2-6-18(14,16)17/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride?
2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride has a molecular weight of 308.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride is sourced from PubChem (CID 84818732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).