3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride

C12H13ClFNO5S — CID 80716247

IUPAC3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1c(F)cc(C(=O)NC2CCOC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13ClFNO5S/c1-19-11-9(14)4-7(5-10(11)21(13,17)18)12(16)15-8-2-3-20-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyNHHOUKYDUOUMRP-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.28
Rot. Bonds4

About 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride

3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 80716247) has the molecular formula C12H13ClFNO5S and a molecular weight of 337.76 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID80716247
Molecular FormulaC12H13ClFNO5S
Molecular Weight337.76 g/mol
Exact Mass337.02
IUPAC Name3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCOc1c(F)cc(C(=O)NC2CCOC2)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H13ClFNO5S/c1-19-11-9(14)4-7(5-10(11)21(13,17)18)12(16)15-8-2-3-20-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
InChIKeyNHHOUKYDUOUMRP-UHFFFAOYSA-N
XLogP1.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 80716247) is 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride is COc1c(F)cc(C(=O)NC2CCOC2)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is NHHOUKYDUOUMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5S/c1-19-11-9(14)4-7(5-10(11)21(13,17)18)12(16)15-8-2-3-20-6-8/h4-5,8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 337.76 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 80716247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).