[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol

C21H19F5O4S — CID 70316175

IUPAC[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CCC[C@@H](CO)C1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H19F5O4S/c22-16-7-8-17(23)19-18(16)20(9-1-2-12(10-27)15(20)11-30-19)31(28,29)14-5-3-13(4-6-14)21(24,25)26/h3-8,12,15,27H,1-2,9-11H2/t12-,15?,20-/m0/s1
InChIKeyIODISKWOIXTJAT-CHHXXQPCSA-N
MW462.44 g/mol
LogP4.45
Rot. Bonds3

About [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol

[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol (PubChem CID 70316175) has the molecular formula C21H19F5O4S and a molecular weight of 462.44 g/mol. Its IUPAC name is [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol.

Molecular Properties

Compound Name[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
PubChem CID70316175
Molecular FormulaC21H19F5O4S
Molecular Weight462.44 g/mol
Exact Mass462.09
IUPAC Name[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CCC[C@@H](CO)C1COc1c(F)ccc(F)c12
InChIInChI=1S/C21H19F5O4S/c22-16-7-8-17(23)19-18(16)20(9-1-2-12(10-27)15(20)11-30-19)31(28,29)14-5-3-13(4-6-14)21(24,25)26/h3-8,12,15,27H,1-2,9-11H2/t12-,15?,20-/m0/s1
InChIKeyIODISKWOIXTJAT-CHHXXQPCSA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol?
The IUPAC name of [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol (CID 70316175) is [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol.
What is the SMILES notation for [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol?
The canonical SMILES for [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol is O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CCC[C@@H](CO)C1COc1c(F)ccc(F)c12.
What is the InChIKey of [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol?
The InChIKey is IODISKWOIXTJAT-CHHXXQPCSA-N. The full InChI is InChI=1S/C21H19F5O4S/c22-16-7-8-17(23)19-18(16)20(9-1-2-12(10-27)15(20)11-30-19)31(28,29)14-5-3-13(4-6-14)21(24,25)26/h3-8,12,15,27H,1-2,9-11H2/t12-,15?,20-/m0/s1.
What are the key properties of [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol?
[(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol has a molecular weight of 462.44 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methanol is sourced from PubChem (CID 70316175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).