(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C19H17ClF2O3S — CID 24876170

IUPAC(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C19H17ClF2O3S/c20-13-4-6-14(7-5-13)26(23,24)19-10-2-1-3-12(19)11-25-18-16(22)9-8-15(21)17(18)19/h4-9,12H,1-3,10-11H2/t12-,19+/m1/s1
InChIKeyWKJIHCVSKHHQDA-BLVKFPJESA-N
MW398.86 g/mol
LogP4.87
Rot. Bonds2

About (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 24876170) has the molecular formula C19H17ClF2O3S and a molecular weight of 398.86 g/mol. Its IUPAC name is (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID24876170
Molecular FormulaC19H17ClF2O3S
Molecular Weight398.86 g/mol
Exact Mass398.06
IUPAC Name(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C19H17ClF2O3S/c20-13-4-6-14(7-5-13)26(23,24)19-10-2-1-3-12(19)11-25-18-16(22)9-8-15(21)17(18)19/h4-9,12H,1-3,10-11H2/t12-,19+/m1/s1
InChIKeyWKJIHCVSKHHQDA-BLVKFPJESA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 24876170) is (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is WKJIHCVSKHHQDA-BLVKFPJESA-N. The full InChI is InChI=1S/C19H17ClF2O3S/c20-13-4-6-14(7-5-13)26(23,24)19-10-2-1-3-12(19)11-25-18-16(22)9-8-15(21)17(18)19/h4-9,12H,1-3,10-11H2/t12-,19+/m1/s1.
What are the key properties of (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 398.86 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 24876170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).