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

C25H27BrO3S — CID 143151844

IUPAC2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
SMILESCOS(=O)c1ccc(C)cc1.OCC[C@H]1Cc2cc(Br)ccc2Cc2ccccc21
InChIInChI=1S/C17H17BrO.C8H10O2S/c18-16-6-5-12-9-13-3-1-2-4-17(13)14(7-8-19)10-15(12)11-16;1-7-3-5-8(6-4-7)11(9)10-2/h1-6,11,14,19H,7-10H2;3-6H,1-2H3/t14-;/m0./s1
InChIKeyKCJMVAFBZJPINO-UQKRIMTDSA-N
MW487.46 g/mol
LogP5.73
Rot. Bonds4

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

2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate (PubChem CID 143151844) has the molecular formula C25H27BrO3S and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
PubChem CID143151844
Molecular FormulaC25H27BrO3S
Molecular Weight487.46 g/mol
Exact Mass486.09
IUPAC Name2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
SMILESCOS(=O)c1ccc(C)cc1.OCC[C@H]1Cc2cc(Br)ccc2Cc2ccccc21
InChIInChI=1S/C17H17BrO.C8H10O2S/c18-16-6-5-12-9-13-3-1-2-4-17(13)14(7-8-19)10-15(12)11-16;1-7-3-5-8(6-4-7)11(9)10-2/h1-6,11,14,19H,7-10H2;3-6H,1-2H3/t14-;/m0./s1
InChIKeyKCJMVAFBZJPINO-UQKRIMTDSA-N
XLogP5.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(9R)-13-bromo-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-(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
6-bromo-10-(2-hydroxyethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 143151829
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
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate
CID 19591908
2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate
CID 19591955
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
N-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)hydroxylamine
CID 88828717
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
3-methyl-9H-thioxanthene 10-oxide
CID 66885365
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-13-bromo-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-[(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) is 2-[(9R)-13-bromo-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-[(9R)-13-bromo-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-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate is COS(=O)c1ccc(C)cc1.OCC[C@H]1Cc2cc(Br)ccc2Cc2ccccc21.
What is the InChIKey of 2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate?
The InChIKey is KCJMVAFBZJPINO-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H17BrO.C8H10O2S/c18-16-6-5-12-9-13-3-1-2-4-17(13)14(7-8-19)10-15(12)11-16;1-7-3-5-8(6-4-7)11(9)10-2/h1-6,11,14,19H,7-10H2;3-6H,1-2H3/t14-;/m0./s1.
What are the key properties of 2-[(9R)-13-bromo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate?
2-[(9R)-13-bromo-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 487.46 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-13-bromo-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 143151844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).