2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate

C11H14O4S — CID 139878584

IUPAC2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCc2ccccc2O1
InChIInChI=1S/C11H14O4S/c1-16(12,13)15-11-8-4-6-9-5-2-3-7-10(9)14-11/h2-3,5,7,11H,4,6,8H2,1H3
InChIKeyNKDCVAAQSKRQMW-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.70
Rot. Bonds2

About 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate

2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate (PubChem CID 139878584) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate
PubChem CID139878584
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCCc2ccccc2O1
InChIInChI=1S/C11H14O4S/c1-16(12,13)15-11-8-4-6-9-5-2-3-7-10(9)14-11/h2-3,5,7,11H,4,6,8H2,1H3
InChIKeyNKDCVAAQSKRQMW-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrahydro-1-benzoxepin-2-ol
CID 118271774
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
CID 19028100
2-(oxan-2-yloxy)-3,4-dihydro-2H-chromene
CID 139962317
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl] methanesulfonate
CID 124600614
2-phenoxy-3,4-dihydro-2H-chromene
CID 14668691
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
azane;(2R)-2-methyl-3,4-dihydro-2H-chromene
CID 174522322
1-(3,4-dihydro-2H-chromen-2-yl)-4-methylpiperazine
CID 141009186
4-(3,4-dihydro-2H-chromen-2-yloxy)-2-ethylphenol
CID 123628917
3,4-dihydro-2H-chromene;ethane
CID 91076984
2-(2,3-dihydro-1-benzofuran-2-yloxy)-2,3-dihydro-1-benzofuran
CID 141494983
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
CID 88682466

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate?
The IUPAC name of 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate (CID 139878584) is 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate.
What is the SMILES notation for 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate?
The canonical SMILES for 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate is CS(=O)(=O)OC1CCCc2ccccc2O1.
What is the InChIKey of 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate?
The InChIKey is NKDCVAAQSKRQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-16(12,13)15-11-8-4-6-9-5-2-3-7-10(9)14-11/h2-3,5,7,11H,4,6,8H2,1H3.
What are the key properties of 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate?
2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate is sourced from PubChem (CID 139878584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).