7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride

C9H9ClFNO2S2 — CID 75525748

IUPAC7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2c(cc1F)NCCCS2
InChIInChI=1S/C9H9ClFNO2S2/c10-16(13,14)9-5-8-7(4-6(9)11)12-2-1-3-15-8/h4-5,12H,1-3H2
InChIKeyWHKCMVSYGPSJSG-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.66
Rot. Bonds1

About 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride

7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride (PubChem CID 75525748) has the molecular formula C9H9ClFNO2S2 and a molecular weight of 281.76 g/mol. Its IUPAC name is 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride.

Molecular Properties

Compound Name7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride
PubChem CID75525748
Molecular FormulaC9H9ClFNO2S2
Molecular Weight281.76 g/mol
Exact Mass280.97
IUPAC Name7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc2c(cc1F)NCCCS2
InChIInChI=1S/C9H9ClFNO2S2/c10-16(13,14)9-5-8-7(4-6(9)11)12-2-1-3-15-8/h4-5,12H,1-3H2
InChIKeyWHKCMVSYGPSJSG-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride?
The IUPAC name of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride (CID 75525748) is 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride.
What is the SMILES notation for 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride?
The canonical SMILES for 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride is O=S(=O)(Cl)c1cc2c(cc1F)NCCCS2.
What is the InChIKey of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride?
The InChIKey is WHKCMVSYGPSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2S2/c10-16(13,14)9-5-8-7(4-6(9)11)12-2-1-3-15-8/h4-5,12H,1-3H2.
What are the key properties of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride?
7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride has a molecular weight of 281.76 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride is sourced from PubChem (CID 75525748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).