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

C28H25F5O6S2 — CID 58445360

IUPAC[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1
InChIInChI=1S/C28H25F5O6S2/c1-17-4-8-21(9-5-17)41(36,37)39-15-18-3-2-14-27(22(18)16-38-26-24(30)13-12-23(29)25(26)27)40(34,35)20-10-6-19(7-11-20)28(31,32)33/h4-13,18,22H,2-3,14-16H2,1H3/t18-,22-,27-/m0/s1
InChIKeyWCOPUEYHRMIGPF-PUIUQNQWSA-N
MW616.63 g/mol
LogP6.18
Rot. Bonds6

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

[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58445360) has the molecular formula C28H25F5O6S2 and a molecular weight of 616.63 g/mol. Its IUPAC name is [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate
PubChem CID58445360
Molecular FormulaC28H25F5O6S2
Molecular Weight616.63 g/mol
Exact Mass616.10
IUPAC Name[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1
InChIInChI=1S/C28H25F5O6S2/c1-17-4-8-21(9-5-17)41(36,37)39-15-18-3-2-14-27(22(18)16-38-26-24(30)13-12-23(29)25(26)27)40(34,35)20-10-6-19(7-11-20)28(31,32)33/h4-13,18,22H,2-3,14-16H2,1H3/t18-,22-,27-/m0/s1
InChIKeyWCOPUEYHRMIGPF-PUIUQNQWSA-N
XLogP6.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate (CID 58445360) is [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)cc1.
What is the InChIKey of [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WCOPUEYHRMIGPF-PUIUQNQWSA-N. The full InChI is InChI=1S/C28H25F5O6S2/c1-17-4-8-21(9-5-17)41(36,37)39-15-18-3-2-14-27(22(18)16-38-26-24(30)13-12-23(29)25(26)27)40(34,35)20-10-6-19(7-11-20)28(31,32)33/h4-13,18,22H,2-3,14-16H2,1H3/t18-,22-,27-/m0/s1.
What are the key properties of [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate?
[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 616.63 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58445360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).