3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol

C32H28F6O2S — CID 170035531

IUPAC3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol
SMILESCOc1cc2c(O)cc3c(c2cc1Sc1ccccc1)-c1ccccc1C3(CCCC(F)(F)F)CCCC(F)(F)F
InChIInChI=1S/C32H28F6O2S/c1-40-27-17-22-23(18-28(27)41-20-9-3-2-4-10-20)29-21-11-5-6-12-24(21)30(25(29)19-26(22)39,13-7-15-31(33,34)35)14-8-16-32(36,37)38/h2-6,9-12,17-19,39H,7-8,13-16H2,1H3
InChIKeyAYDZRYMLQKKWBE-UHFFFAOYSA-N
MW590.63 g/mol
LogP10.44
Rot. Bonds9

About 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol

3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol (PubChem CID 170035531) has the molecular formula C32H28F6O2S and a molecular weight of 590.63 g/mol. Its IUPAC name is 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol.

Molecular Properties

Compound Name3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol
PubChem CID170035531
Molecular FormulaC32H28F6O2S
Molecular Weight590.63 g/mol
Exact Mass590.17
IUPAC Name3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol
SMILESCOc1cc2c(O)cc3c(c2cc1Sc1ccccc1)-c1ccccc1C3(CCCC(F)(F)F)CCCC(F)(F)F
InChIInChI=1S/C32H28F6O2S/c1-40-27-17-22-23(18-28(27)41-20-9-3-2-4-10-20)29-21-11-5-6-12-24(21)30(25(29)19-26(22)39,13-7-15-31(33,34)35)14-8-16-32(36,37)38/h2-6,9-12,17-19,39H,7-8,13-16H2,1H3
InChIKeyAYDZRYMLQKKWBE-UHFFFAOYSA-N
XLogP10.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol?
The IUPAC name of 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol (CID 170035531) is 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol.
What is the SMILES notation for 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol?
The canonical SMILES for 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol is COc1cc2c(O)cc3c(c2cc1Sc1ccccc1)-c1ccccc1C3(CCCC(F)(F)F)CCCC(F)(F)F.
What is the InChIKey of 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol?
The InChIKey is AYDZRYMLQKKWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6O2S/c1-40-27-17-22-23(18-28(27)41-20-9-3-2-4-10-20)29-21-11-5-6-12-24(21)30(25(29)19-26(22)39,13-7-15-31(33,34)35)14-8-16-32(36,37)38/h2-6,9-12,17-19,39H,7-8,13-16H2,1H3.
What are the key properties of 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol?
3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol has a molecular weight of 590.63 g/mol, XLogP of 10.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-phenylsulfanyl-7,7-bis(4,4,4-trifluorobutyl)benzo[c]fluoren-5-ol is sourced from PubChem (CID 170035531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).