2-(benzenesulfonylmethyl)-1,3-dioxepane

C12H16O4S — CID 102377373

IUPAC2-(benzenesulfonylmethyl)-1,3-dioxepane
SMILESO=S(=O)(CC1OCCCCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,11-6-2-1-3-7-11)10-12-15-8-4-5-9-16-12/h1-3,6-7,12H,4-5,8-10H2
InChIKeyGNFQKHVBIILROJ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.61
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-1,3-dioxepane

2-(benzenesulfonylmethyl)-1,3-dioxepane (PubChem CID 102377373) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1,3-dioxepane.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1,3-dioxepane
PubChem CID102377373
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(benzenesulfonylmethyl)-1,3-dioxepane
SMILESO=S(=O)(CC1OCCCCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,11-6-2-1-3-7-11)10-12-15-8-4-5-9-16-12/h1-3,6-7,12H,4-5,8-10H2
InChIKeyGNFQKHVBIILROJ-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
2-(benzenesulfonylmethyl)thiirane
CID 15921047
4-(benzenesulfonylmethyl)-2-tert-butyl-1,3-dioxolane
CID 162457023
(2S,4R)-2-(benzenesulfonylmethyl)-4-propan-2-yloxolane
CID 102328371
2-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 64716675
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
2-(benzenesulfonylmethyl)-1,3-dithiolane
CID 11021627
(2S,4S)-2-(benzenesulfonylmethyl)-4-propyloxolane
CID 102328367
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
(2R)-2-(naphthalen-2-ylsulfonylmethyl)oxolane
CID 94149671
3-(benzenesulfonylmethyl)morpholine
CID 117037196

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1,3-dioxepane?
The IUPAC name of 2-(benzenesulfonylmethyl)-1,3-dioxepane (CID 102377373) is 2-(benzenesulfonylmethyl)-1,3-dioxepane.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1,3-dioxepane?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1,3-dioxepane is O=S(=O)(CC1OCCCCO1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1,3-dioxepane?
The InChIKey is GNFQKHVBIILROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-17(14,11-6-2-1-3-7-11)10-12-15-8-4-5-9-16-12/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1,3-dioxepane?
2-(benzenesulfonylmethyl)-1,3-dioxepane has a molecular weight of 256.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1,3-dioxepane is sourced from PubChem (CID 102377373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).