2,3-dihydro-1-benzoxepine-4-sulfonyl chloride

C10H9ClO3S — CID 75480847

IUPAC2,3-dihydro-1-benzoxepine-4-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=Cc2ccccc2OCC1
InChIInChI=1S/C10H9ClO3S/c11-15(12,13)9-5-6-14-10-4-2-1-3-8(10)7-9/h1-4,7H,5-6H2
InChIKeySIQCEPFBSLNZHE-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.38
Rot. Bonds1

About 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride

2,3-dihydro-1-benzoxepine-4-sulfonyl chloride (PubChem CID 75480847) has the molecular formula C10H9ClO3S and a molecular weight of 244.70 g/mol. Its IUPAC name is 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride.

Molecular Properties

Compound Name2,3-dihydro-1-benzoxepine-4-sulfonyl chloride
PubChem CID75480847
Molecular FormulaC10H9ClO3S
Molecular Weight244.70 g/mol
Exact Mass244.00
IUPAC Name2,3-dihydro-1-benzoxepine-4-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=Cc2ccccc2OCC1
InChIInChI=1S/C10H9ClO3S/c11-15(12,13)9-5-6-14-10-4-2-1-3-8(10)7-9/h1-4,7H,5-6H2
InChIKeySIQCEPFBSLNZHE-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride?
The IUPAC name of 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride (CID 75480847) is 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride.
What is the SMILES notation for 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride?
The canonical SMILES for 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride is O=S(=O)(Cl)C1=Cc2ccccc2OCC1.
What is the InChIKey of 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride?
The InChIKey is SIQCEPFBSLNZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3S/c11-15(12,13)9-5-6-14-10-4-2-1-3-8(10)7-9/h1-4,7H,5-6H2.
What are the key properties of 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride?
2,3-dihydro-1-benzoxepine-4-sulfonyl chloride has a molecular weight of 244.70 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzoxepine-4-sulfonyl chloride is sourced from PubChem (CID 75480847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).