[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride

C9H9ClO4S — CID 98488242

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H9ClO4S/c10-15(11,12)6-7-5-13-8-3-1-2-4-9(8)14-7/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyFPDPLSQAWVJKJD-ZETCQYMHSA-N
MW248.69 g/mol
LogP1.39
Rot. Bonds2

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride (PubChem CID 98488242) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
PubChem CID98488242
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H9ClO4S/c10-15(11,12)6-7-5-13-8-3-1-2-4-9(8)14-7/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyFPDPLSQAWVJKJD-ZETCQYMHSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
CID 61250075
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(methylsulfamoyl)ethanamine
CID 70950703
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride (CID 98488242) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride is O=S(=O)(Cl)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride?
The InChIKey is FPDPLSQAWVJKJD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9ClO4S/c10-15(11,12)6-7-5-13-8-3-1-2-4-9(8)14-7/h1-4,7H,5-6H2/t7-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride has a molecular weight of 248.69 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 98488242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).