2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate

C29H27F5O6S2 — CID 58445298

IUPAC2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[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/C29H27F5O6S2/c1-18-4-8-22(9-5-18)42(37,38)40-16-14-19-3-2-15-28(23(19)17-39-27-25(31)13-12-24(30)26(27)28)41(35,36)21-10-6-20(7-11-21)29(32,33)34/h4-13,19,23H,2-3,14-17H2,1H3/t19-,23-,28-/m0/s1
InChIKeyYOKFTSZIVPCRCR-AMAALNMCSA-N
MW630.65 g/mol
LogP6.57
Rot. Bonds7

About 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate

2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 58445298) has the molecular formula C29H27F5O6S2 and a molecular weight of 630.65 g/mol. Its IUPAC name is 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate
PubChem CID58445298
Molecular FormulaC29H27F5O6S2
Molecular Weight630.65 g/mol
Exact Mass630.12
IUPAC Name2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[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/C29H27F5O6S2/c1-18-4-8-22(9-5-18)42(37,38)40-16-14-19-3-2-15-28(23(19)17-39-27-25(31)13-12-24(30)26(27)28)41(35,36)21-10-6-20(7-11-21)29(32,33)34/h4-13,19,23H,2-3,14-17H2,1H3/t19-,23-,28-/m0/s1
InChIKeyYOKFTSZIVPCRCR-AMAALNMCSA-N
XLogP6.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate (CID 58445298) is 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[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 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is YOKFTSZIVPCRCR-AMAALNMCSA-N. The full InChI is InChI=1S/C29H27F5O6S2/c1-18-4-8-22(9-5-18)42(37,38)40-16-14-19-3-2-15-28(23(19)17-39-27-25(31)13-12-24(30)26(27)28)41(35,36)21-10-6-20(7-11-21)29(32,33)34/h4-13,19,23H,2-3,14-17H2,1H3/t19-,23-,28-/m0/s1.
What are the key properties of 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate?
2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 630.65 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,7S,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58445298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).