(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene

C24H27ClF2O4S2 — CID 54585575

IUPAC(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
SMILESCC(C)SCCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C24H27ClF2O4S2/c1-16(2)32-14-13-31-23-11-3-4-12-24(23,33(28,29)18-7-5-17(25)6-8-18)21-19(26)9-10-20(27)22(21)30-15-23/h5-10,16H,3-4,11-15H2,1-2H3/t23-,24+/m0/s1
InChIKeySQPRYBHWIRAAFH-BJKOFHAPSA-N
MW517.06 g/mol
LogP6.15
Rot. Bonds7

About (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene

(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene (PubChem CID 54585575) has the molecular formula C24H27ClF2O4S2 and a molecular weight of 517.06 g/mol. Its IUPAC name is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene.

Molecular Properties

Compound Name(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
PubChem CID54585575
Molecular FormulaC24H27ClF2O4S2
Molecular Weight517.06 g/mol
Exact Mass516.10
IUPAC Name(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
SMILESCC(C)SCCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2
InChIInChI=1S/C24H27ClF2O4S2/c1-16(2)32-14-13-31-23-11-3-4-12-24(23,33(28,29)18-7-5-17(25)6-8-18)21-19(26)9-10-20(27)22(21)30-15-23/h5-10,16H,3-4,11-15H2,1-2H3/t23-,24+/m0/s1
InChIKeySQPRYBHWIRAAFH-BJKOFHAPSA-N
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.06
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The IUPAC name of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene (CID 54585575) is (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene.
What is the SMILES notation for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The canonical SMILES for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene is CC(C)SCCO[C@]12CCCC[C@@]1(S(=O)(=O)c1ccc(Cl)cc1)c1c(F)ccc(F)c1OC2.
What is the InChIKey of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
The InChIKey is SQPRYBHWIRAAFH-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H27ClF2O4S2/c1-16(2)32-14-13-31-23-11-3-4-12-24(23,33(28,29)18-7-5-17(25)6-8-18)21-19(26)9-10-20(27)22(21)30-15-23/h5-10,16H,3-4,11-15H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene?
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene has a molecular weight of 517.06 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfanylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene is sourced from PubChem (CID 54585575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).