2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate

C26H29FO4S — CID 143151846

IUPAC2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate
SMILESCOC1c2ccc(F)cc2CC(CCO)c2ccccc21.COS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19FO2.C8H10O2S/c1-21-18-16-7-6-14(19)11-13(16)10-12(8-9-20)15-4-2-3-5-17(15)18;1-7-3-5-8(6-4-7)11(9)10-2/h2-7,11-12,18,20H,8-10H2,1H3;3-6H,1-2H3
InChIKeyRKVGSOQCGWRIGP-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.25
Rot. Bonds5

About 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate

2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate (PubChem CID 143151846) has the molecular formula C26H29FO4S and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate
PubChem CID143151846
Molecular FormulaC26H29FO4S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate
SMILESCOC1c2ccc(F)cc2CC(CCO)c2ccccc21.COS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19FO2.C8H10O2S/c1-21-18-16-7-6-14(19)11-13(16)10-12(8-9-20)15-4-2-3-5-17(15)18;1-7-3-5-8(6-4-7)11(9)10-2/h2-7,11-12,18,20H,8-10H2,1H3;3-6H,1-2H3
InChIKeyRKVGSOQCGWRIGP-UHFFFAOYSA-N
XLogP5.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate with MolForge

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Related Compounds

2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
CID 143151836
2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
CID 143151844
2-[(9R)-13-fluoro-2-methylidene-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol
CID 143151859
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647
2-(6-fluoro-3-methyl-2,3-dihydro-1H-inden-1-yl)ethanol
CID 82075944
(3-fluorophenyl)-[5-(2-methoxyphenyl)-3-(4-methylphenyl)cyclopent-2-en-1-yl]methanone
CID 58025782
(3-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanol
CID 105429222
methyl (R)-benzenesulfinate
CID 11735002
3-(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)-2-methoxypropan-1-ol
CID 143335828
6-fluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3,4-dihydrochromen-2-ol
CID 24865495
N,N-dimethylmethanamine;2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanamine
CID 143335823
(2R,9R)-6-fluoro-9-prop-2-enyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
CID 91580718

Frequently Asked Questions

What is the IUPAC name of 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate?
The IUPAC name of 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate (CID 143151846) is 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate.
What is the SMILES notation for 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate?
The canonical SMILES for 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate is COC1c2ccc(F)cc2CC(CCO)c2ccccc21.COS(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate?
The InChIKey is RKVGSOQCGWRIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2.C8H10O2S/c1-21-18-16-7-6-14(19)11-13(16)10-12(8-9-20)15-4-2-3-5-17(15)18;1-7-3-5-8(6-4-7)11(9)10-2/h2-7,11-12,18,20H,8-10H2,1H3;3-6H,1-2H3.
What are the key properties of 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate?
2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate has a molecular weight of 456.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-fluoro-2-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanol;methyl 4-methylbenzenesulfinate is sourced from PubChem (CID 143151846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).