5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C17H15ClF2O2S — CID 24875988

IUPAC5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CCCCc2c(F)ccc(F)c21
InChIInChI=1S/C17H15ClF2O2S/c18-11-5-7-12(8-6-11)23(21,22)16-4-2-1-3-13-14(19)9-10-15(20)17(13)16/h5-10,16H,1-4H2
InChIKeyASWTXPMMFKBMRT-UHFFFAOYSA-N
MW356.82 g/mol
LogP4.86
Rot. Bonds2

About 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 24875988) has the molecular formula C17H15ClF2O2S and a molecular weight of 356.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID24875988
Molecular FormulaC17H15ClF2O2S
Molecular Weight356.82 g/mol
Exact Mass356.04
IUPAC Name5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CCCCc2c(F)ccc(F)c21
InChIInChI=1S/C17H15ClF2O2S/c18-11-5-7-12(8-6-11)23(21,22)16-4-2-1-3-13-14(19)9-10-15(20)17(13)16/h5-10,16H,1-4H2
InChIKeyASWTXPMMFKBMRT-UHFFFAOYSA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 24875988) is 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene is O=S(=O)(c1ccc(Cl)cc1)C1CCCCc2c(F)ccc(F)c21.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is ASWTXPMMFKBMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O2S/c18-11-5-7-12(8-6-11)23(21,22)16-4-2-1-3-13-14(19)9-10-15(20)17(13)16/h5-10,16H,1-4H2.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 356.82 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 24875988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).