2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene

C19H21ClF2O2S — CID 23028805

IUPAC2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene
SMILESCCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF2O2S/c1-2-3-4-5-6-19(17-13-15(21)9-12-18(17)22)25(23,24)16-10-7-14(20)8-11-16/h7-13,19H,2-6H2,1H3
InChIKeyWPWXDNGGUCGILC-UHFFFAOYSA-N
MW386.89 g/mol
LogP6.10
Rot. Bonds8

About 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene (PubChem CID 23028805) has the molecular formula C19H21ClF2O2S and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene
PubChem CID23028805
Molecular FormulaC19H21ClF2O2S
Molecular Weight386.89 g/mol
Exact Mass386.09
IUPAC Name2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene
SMILESCCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF2O2S/c1-2-3-4-5-6-19(17-13-15(21)9-12-18(17)22)25(23,24)16-10-7-14(20)8-11-16/h7-13,19H,2-6H2,1H3
InChIKeyWPWXDNGGUCGILC-UHFFFAOYSA-N
XLogP6.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene (CID 23028805) is 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene is CCCCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene?
The InChIKey is WPWXDNGGUCGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2O2S/c1-2-3-4-5-6-19(17-13-15(21)9-12-18(17)22)25(23,24)16-10-7-14(20)8-11-16/h7-13,19H,2-6H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene has a molecular weight of 386.89 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonylheptyl]-1,4-difluorobenzene is sourced from PubChem (CID 23028805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).