[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate

C21H19ClF2O5S — CID 67006175

IUPAC[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
SMILESCC(=O)OC1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1
InChIInChI=1S/C21H19ClF2O5S/c1-12(25)29-15-8-9-21(30(26,27)16-4-2-14(22)3-5-16)13(10-15)11-28-20-18(24)7-6-17(23)19(20)21/h2-7,13,15H,8-11H2,1H3
InChIKeyBCUOHENYGJPTPL-UHFFFAOYSA-N
MW456.89 g/mol
LogP4.41
Rot. Bonds3

About [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate

[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate (PubChem CID 67006175) has the molecular formula C21H19ClF2O5S and a molecular weight of 456.89 g/mol. Its IUPAC name is [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate.

Molecular Properties

Compound Name[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
PubChem CID67006175
Molecular FormulaC21H19ClF2O5S
Molecular Weight456.89 g/mol
Exact Mass456.06
IUPAC Name[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
SMILESCC(=O)OC1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1
InChIInChI=1S/C21H19ClF2O5S/c1-12(25)29-15-8-9-21(30(26,27)16-4-2-14(22)3-5-16)13(10-15)11-28-20-18(24)7-6-17(23)19(20)21/h2-7,13,15H,8-11H2,1H3
InChIKeyBCUOHENYGJPTPL-UHFFFAOYSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate?
The IUPAC name of [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate (CID 67006175) is [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate.
What is the SMILES notation for [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate?
The canonical SMILES for [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate is CC(=O)OC1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1.
What is the InChIKey of [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate?
The InChIKey is BCUOHENYGJPTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2O5S/c1-12(25)29-15-8-9-21(30(26,27)16-4-2-14(22)3-5-16)13(10-15)11-28-20-18(24)7-6-17(23)19(20)21/h2-7,13,15H,8-11H2,1H3.
What are the key properties of [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate?
[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate has a molecular weight of 456.89 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate is sourced from PubChem (CID 67006175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).