(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride

C10H10ClFO4S — CID 117450623

IUPAC(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1cc2c(cc1F)OCCCO2
InChIInChI=1S/C10H10ClFO4S/c11-17(13,14)6-7-4-9-10(5-8(7)12)16-3-1-2-15-9/h4-5H,1-3,6H2
InChIKeyQKUQKTPXXRMYAV-UHFFFAOYSA-N
MW280.70 g/mol
LogP2.06
Rot. Bonds2

About (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride

(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride (PubChem CID 117450623) has the molecular formula C10H10ClFO4S and a molecular weight of 280.70 g/mol. Its IUPAC name is (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
PubChem CID117450623
Molecular FormulaC10H10ClFO4S
Molecular Weight280.70 g/mol
Exact Mass280.00
IUPAC Name(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1cc2c(cc1F)OCCCO2
InChIInChI=1S/C10H10ClFO4S/c11-17(13,14)6-7-4-9-10(5-8(7)12)16-3-1-2-15-9/h4-5H,1-3,6H2
InChIKeyQKUQKTPXXRMYAV-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
CID 117478457
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)methanesulfonyl chloride
CID 117380021
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325368
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-difluorobenzenesulfonamide
CID 3714475
2-(4,6-difluoro-2,3-dihydro-1-benzofuran-5-yl)ethanesulfonyl chloride
CID 84812515
(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478459
O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117319909
1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
CID 55246773
2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
1-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117371333
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride?
The IUPAC name of (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride (CID 117450623) is (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride.
What is the SMILES notation for (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride?
The canonical SMILES for (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride is O=S(=O)(Cl)Cc1cc2c(cc1F)OCCCO2.
What is the InChIKey of (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride?
The InChIKey is QKUQKTPXXRMYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO4S/c11-17(13,14)6-7-4-9-10(5-8(7)12)16-3-1-2-15-9/h4-5H,1-3,6H2.
What are the key properties of (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride?
(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride has a molecular weight of 280.70 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride is sourced from PubChem (CID 117450623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).