1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride

C10H7BrClF3O4S — CID 114827540

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(c1cc(Br)c2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C10H7BrClF3O4S/c11-6-3-5(4-7-8(6)19-2-1-18-7)9(10(13,14)15)20(12,16)17/h3-4,9H,1-2H2
InChIKeyHPMLTAVBHLSIOG-UHFFFAOYSA-N
MW395.58 g/mol
LogP3.39
Rot. Bonds2

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride (PubChem CID 114827540) has the molecular formula C10H7BrClF3O4S and a molecular weight of 395.58 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride
PubChem CID114827540
Molecular FormulaC10H7BrClF3O4S
Molecular Weight395.58 g/mol
Exact Mass393.89
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(c1cc(Br)c2c(c1)OCCO2)C(F)(F)F
InChIInChI=1S/C10H7BrClF3O4S/c11-6-3-5(4-7-8(6)19-2-1-18-7)9(10(13,14)15)20(12,16)17/h3-4,9H,1-2H2
InChIKeyHPMLTAVBHLSIOG-UHFFFAOYSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2,2-trifluoroethanesulfonyl chloride
CID 114827537
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 62398451
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-chloro-1-morpholin-4-ylethanone
CID 62224279
1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride
CID 114827502
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
CID 115406223
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265586

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride (CID 114827540) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride is O=S(=O)(Cl)C(c1cc(Br)c2c(c1)OCCO2)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride?
The InChIKey is HPMLTAVBHLSIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O4S/c11-6-3-5(4-7-8(6)19-2-1-18-7)9(10(13,14)15)20(12,16)17/h3-4,9H,1-2H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride has a molecular weight of 395.58 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2,2-trifluoroethanesulfonyl chloride is sourced from PubChem (CID 114827540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).