1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride

C12H12ClF2NO3S — CID 83162907

IUPAC1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride
SMILESCCCOc1cccc2c1c(S(=O)(=O)Cl)cn2C(F)F
InChIInChI=1S/C12H12ClF2NO3S/c1-2-6-19-9-5-3-4-8-11(9)10(20(13,17)18)7-16(8)12(14)15/h3-5,7,12H,2,6H2,1H3
InChIKeyUQHQYKXFKUKVMV-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.75
Rot. Bonds5

About 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride

1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride (PubChem CID 83162907) has the molecular formula C12H12ClF2NO3S and a molecular weight of 323.75 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride
PubChem CID83162907
Molecular FormulaC12H12ClF2NO3S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride
SMILESCCCOc1cccc2c1c(S(=O)(=O)Cl)cn2C(F)F
InChIInChI=1S/C12H12ClF2NO3S/c1-2-6-19-9-5-3-4-8-11(9)10(20(13,17)18)7-16(8)12(14)15/h3-5,7,12H,2,6H2,1H3
InChIKeyUQHQYKXFKUKVMV-UHFFFAOYSA-N
XLogP3.75
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride?
The IUPAC name of 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride (CID 83162907) is 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride.
What is the SMILES notation for 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride?
The canonical SMILES for 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride is CCCOc1cccc2c1c(S(=O)(=O)Cl)cn2C(F)F.
What is the InChIKey of 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride?
The InChIKey is UQHQYKXFKUKVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3S/c1-2-6-19-9-5-3-4-8-11(9)10(20(13,17)18)7-16(8)12(14)15/h3-5,7,12H,2,6H2,1H3.
What are the key properties of 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride?
1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride has a molecular weight of 323.75 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-propoxyindole-3-sulfonyl chloride is sourced from PubChem (CID 83162907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).