[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride

C20H18Cl2F2O5S2 — CID 58950082

IUPAC[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C20H18Cl2F2O5S2/c21-14-1-3-15(4-2-14)31(27,28)20-8-7-12(11-30(22,25)26)9-13(20)10-29-19-17(24)6-5-16(23)18(19)20/h1-6,12-13H,7-11H2/t12-,13-,20+/m1/s1
InChIKeyKXMUJNWUVJYAPJ-IZDJOXEWSA-N
MW511.40 g/mol
LogP4.66
Rot. Bonds4

About [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride

[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride (PubChem CID 58950082) has the molecular formula C20H18Cl2F2O5S2 and a molecular weight of 511.40 g/mol. Its IUPAC name is [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride
PubChem CID58950082
Molecular FormulaC20H18Cl2F2O5S2
Molecular Weight511.40 g/mol
Exact Mass509.99
IUPAC Name[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride
SMILESO=S(=O)(Cl)C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C20H18Cl2F2O5S2/c21-14-1-3-15(4-2-14)31(27,28)20-8-7-12(11-30(22,25)26)9-13(20)10-29-19-17(24)6-5-16(23)18(19)20/h1-6,12-13H,7-11H2/t12-,13-,20+/m1/s1
InChIKeyKXMUJNWUVJYAPJ-IZDJOXEWSA-N
XLogP4.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride?
The IUPAC name of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride (CID 58950082) is [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride.
What is the SMILES notation for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride?
The canonical SMILES for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride is O=S(=O)(Cl)C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1.
What is the InChIKey of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride?
The InChIKey is KXMUJNWUVJYAPJ-IZDJOXEWSA-N. The full InChI is InChI=1S/C20H18Cl2F2O5S2/c21-14-1-3-15(4-2-14)31(27,28)20-8-7-12(11-30(22,25)26)9-13(20)10-29-19-17(24)6-5-16(23)18(19)20/h1-6,12-13H,7-11H2/t12-,13-,20+/m1/s1.
What are the key properties of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride?
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride has a molecular weight of 511.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride is sourced from PubChem (CID 58950082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).