2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride

C10H11ClO5S — CID 84714862

IUPAC2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
SMILESCOc1c(CCS(=O)(=O)Cl)ccc2c1OCO2
InChIInChI=1S/C10H11ClO5S/c1-14-9-7(4-5-17(11,12)13)2-3-8-10(9)16-6-15-8/h2-3H,4-6H2,1H3
InChIKeyWPPHQORRXYCHCV-UHFFFAOYSA-N
MW278.71 g/mol
LogP1.53
Rot. Bonds4

About 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride

2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride (PubChem CID 84714862) has the molecular formula C10H11ClO5S and a molecular weight of 278.71 g/mol. Its IUPAC name is 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
PubChem CID84714862
Molecular FormulaC10H11ClO5S
Molecular Weight278.71 g/mol
Exact Mass278.00
IUPAC Name2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
SMILESCOc1c(CCS(=O)(=O)Cl)ccc2c1OCO2
InChIInChI=1S/C10H11ClO5S/c1-14-9-7(4-5-17(11,12)13)2-3-8-10(9)16-6-15-8/h2-3H,4-6H2,1H3
InChIKeyWPPHQORRXYCHCV-UHFFFAOYSA-N
XLogP1.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117319983
1-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117415471
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 23258105
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
2-(2-hydroxy-4-methoxy-3,5-dimethylphenyl)ethanesulfonyl chloride
CID 84811476
2-(2-methoxy-4-methylphenyl)ethanesulfonyl chloride
CID 83726090
2-(4-chloro-2-methoxyphenyl)ethanesulfonyl chloride
CID 83742577
N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide
CID 54215134

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride?
The IUPAC name of 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride (CID 84714862) is 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride.
What is the SMILES notation for 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride?
The canonical SMILES for 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride is COc1c(CCS(=O)(=O)Cl)ccc2c1OCO2.
What is the InChIKey of 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride?
The InChIKey is WPPHQORRXYCHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5S/c1-14-9-7(4-5-17(11,12)13)2-3-8-10(9)16-6-15-8/h2-3H,4-6H2,1H3.
What are the key properties of 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride?
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride has a molecular weight of 278.71 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride is sourced from PubChem (CID 84714862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).