4-(difluoromethyl)isoquinoline-5-sulfonyl chloride

C10H6ClF2NO2S — CID 118487990

IUPAC4-(difluoromethyl)isoquinoline-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2cncc(C(F)F)c12
InChIInChI=1S/C10H6ClF2NO2S/c11-17(15,16)8-3-1-2-6-4-14-5-7(9(6)8)10(12)13/h1-5,10H
InChIKeyPCQYFQAXJUKBCV-UHFFFAOYSA-N
MW277.68 g/mol
LogP3.10
Rot. Bonds2

About 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride

4-(difluoromethyl)isoquinoline-5-sulfonyl chloride (PubChem CID 118487990) has the molecular formula C10H6ClF2NO2S and a molecular weight of 277.68 g/mol. Its IUPAC name is 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride.

Molecular Properties

Compound Name4-(difluoromethyl)isoquinoline-5-sulfonyl chloride
PubChem CID118487990
Molecular FormulaC10H6ClF2NO2S
Molecular Weight277.68 g/mol
Exact Mass276.98
IUPAC Name4-(difluoromethyl)isoquinoline-5-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2cncc(C(F)F)c12
InChIInChI=1S/C10H6ClF2NO2S/c11-17(15,16)8-3-1-2-6-4-14-5-7(9(6)8)10(12)13/h1-5,10H
InChIKeyPCQYFQAXJUKBCV-UHFFFAOYSA-N
XLogP3.10
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride?
The IUPAC name of 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride (CID 118487990) is 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride.
What is the SMILES notation for 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride?
The canonical SMILES for 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride is O=S(=O)(Cl)c1cccc2cncc(C(F)F)c12.
What is the InChIKey of 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride?
The InChIKey is PCQYFQAXJUKBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2S/c11-17(15,16)8-3-1-2-6-4-14-5-7(9(6)8)10(12)13/h1-5,10H.
What are the key properties of 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride?
4-(difluoromethyl)isoquinoline-5-sulfonyl chloride has a molecular weight of 277.68 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)isoquinoline-5-sulfonyl chloride is sourced from PubChem (CID 118487990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).