5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene

C11H15ClO5S — CID 19869410

IUPAC5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene
SMILESCOc1cc(S(=O)(=O)CCCl)cc(OC)c1OC
InChIInChI=1S/C11H15ClO5S/c1-15-9-6-8(18(13,14)5-4-12)7-10(16-2)11(9)17-3/h6-7H,4-5H2,1-3H3
InChIKeyDGPJRPKVUFBWLH-UHFFFAOYSA-N
MW294.76 g/mol
LogP1.72
Rot. Bonds6

About 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene

5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene (PubChem CID 19869410) has the molecular formula C11H15ClO5S and a molecular weight of 294.76 g/mol. Its IUPAC name is 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene
PubChem CID19869410
Molecular FormulaC11H15ClO5S
Molecular Weight294.76 g/mol
Exact Mass294.03
IUPAC Name5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene
SMILESCOc1cc(S(=O)(=O)CCCl)cc(OC)c1OC
InChIInChI=1S/C11H15ClO5S/c1-15-9-6-8(18(13,14)5-4-12)7-10(16-2)11(9)17-3/h6-7H,4-5H2,1-3H3
InChIKeyDGPJRPKVUFBWLH-UHFFFAOYSA-N
XLogP1.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxybenzenesulfonyl chloride
CID 15196158
4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
CID 82049547
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894
2-(4-amino-3,5-dimethoxyphenyl)sulfonylethyl hydrogen sulfate
CID 88758775
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-(2-chloroethylsulfonyl)-3-ethoxybenzene
CID 59921489
3,4,5-trimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 8990569
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylethanesulfonamide
CID 107650684
3-(4-methoxy-3,5-dimethylphenyl)sulfonylpropan-1-ol
CID 116853242

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene?
The IUPAC name of 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene (CID 19869410) is 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene is COc1cc(S(=O)(=O)CCCl)cc(OC)c1OC.
What is the InChIKey of 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene?
The InChIKey is DGPJRPKVUFBWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO5S/c1-15-9-6-8(18(13,14)5-4-12)7-10(16-2)11(9)17-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene?
5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene has a molecular weight of 294.76 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfonyl)-1,2,3-trimethoxybenzene is sourced from PubChem (CID 19869410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).