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

C19H17ClF2O4S — CID 67005784

IUPAC(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCC[C@@H](O)[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C19H17ClF2O4S/c20-11-3-5-12(6-4-11)27(24,25)19-9-1-2-16(23)13(19)10-26-18-15(22)8-7-14(21)17(18)19/h3-8,13,16,23H,1-2,9-10H2/t13-,16-,19-/m1/s1
InChIKeyFIHKMBUGSQJIDY-VVFCZOMOSA-N
MW414.86 g/mol
LogP3.84
Rot. Bonds2

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

(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol (PubChem CID 67005784) has the molecular formula C19H17ClF2O4S and a molecular weight of 414.86 g/mol. Its IUPAC name is (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol.

Molecular Properties

Compound Name(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
PubChem CID67005784
Molecular FormulaC19H17ClF2O4S
Molecular Weight414.86 g/mol
Exact Mass414.05
IUPAC Name(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@]12CCC[C@@H](O)[C@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C19H17ClF2O4S/c20-11-3-5-12(6-4-11)27(24,25)19-9-1-2-16(23)13(19)10-26-18-15(22)8-7-14(21)17(18)19/h3-8,13,16,23H,1-2,9-10H2/t13-,16-,19-/m1/s1
InChIKeyFIHKMBUGSQJIDY-VVFCZOMOSA-N
XLogP3.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol?
The IUPAC name of (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol (CID 67005784) is (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol.
What is the SMILES notation for (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol?
The canonical SMILES for (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol is O=S(=O)(c1ccc(Cl)cc1)[C@]12CCC[C@@H](O)[C@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol?
The InChIKey is FIHKMBUGSQJIDY-VVFCZOMOSA-N. The full InChI is InChI=1S/C19H17ClF2O4S/c20-11-3-5-12(6-4-11)27(24,25)19-9-1-2-16(23)13(19)10-26-18-15(22)8-7-14(21)17(18)19/h3-8,13,16,23H,1-2,9-10H2/t13-,16-,19-/m1/s1.
What are the key properties of (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol?
(6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol has a molecular weight of 414.86 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-ol is sourced from PubChem (CID 67005784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).