(6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol

C20H19ClF2O4S — CID 70314677

IUPAC(6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
SMILESCc1ccc(F)c2c1OC[C@H]1[C@H](F)[C@@H](O)CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2O4S/c1-11-2-7-15(22)17-19(11)27-10-14-18(23)16(24)8-9-20(14,17)28(25,26)13-5-3-12(21)4-6-13/h2-7,14,16,18,24H,8-10H2,1H3/t14-,16-,18-,20-/m0/s1
InChIKeyJDDDSSQZUGQKGG-QQDKQVRDSA-N
MW428.88 g/mol
LogP3.96
Rot. Bonds2

About (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol

(6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol (PubChem CID 70314677) has the molecular formula C20H19ClF2O4S and a molecular weight of 428.88 g/mol. Its IUPAC name is (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol.

Molecular Properties

Compound Name(6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
PubChem CID70314677
Molecular FormulaC20H19ClF2O4S
Molecular Weight428.88 g/mol
Exact Mass428.07
IUPAC Name(6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
SMILESCc1ccc(F)c2c1OC[C@H]1[C@H](F)[C@@H](O)CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClF2O4S/c1-11-2-7-15(22)17-19(11)27-10-14-18(23)16(24)8-9-20(14,17)28(25,26)13-5-3-12(21)4-6-13/h2-7,14,16,18,24H,8-10H2,1H3/t14-,16-,18-,20-/m0/s1
InChIKeyJDDDSSQZUGQKGG-QQDKQVRDSA-N
XLogP3.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The IUPAC name of (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol (CID 70314677) is (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol.
What is the SMILES notation for (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The canonical SMILES for (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol is Cc1ccc(F)c2c1OC[C@H]1[C@H](F)[C@@H](O)CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
The InChIKey is JDDDSSQZUGQKGG-QQDKQVRDSA-N. The full InChI is InChI=1S/C20H19ClF2O4S/c1-11-2-7-15(22)17-19(11)27-10-14-18(23)16(24)8-9-20(14,17)28(25,26)13-5-3-12(21)4-6-13/h2-7,14,16,18,24H,8-10H2,1H3/t14-,16-,18-,20-/m0/s1.
What are the key properties of (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol?
(6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol has a molecular weight of 428.88 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,7-difluoro-4-methyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol is sourced from PubChem (CID 70314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).