2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol

C23H12BrF3OS — CID 174451142

IUPAC2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol
SMILESOc1ccc(-c2c3ccccc3c(C(F)(F)F)c3sc4ccccc4c23)cc1Br
InChIInChI=1S/C23H12BrF3OS/c24-16-11-12(9-10-17(16)28)19-13-5-1-2-6-14(13)21(23(25,26)27)22-20(19)15-7-3-4-8-18(15)29-22/h1-11,28H
InChIKeyZHKJECZUIKGGJM-UHFFFAOYSA-N
MW473.31 g/mol
LogP8.36
Rot. Bonds1

About 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol

2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol (PubChem CID 174451142) has the molecular formula C23H12BrF3OS and a molecular weight of 473.31 g/mol. Its IUPAC name is 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol.

Molecular Properties

Compound Name2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol
PubChem CID174451142
Molecular FormulaC23H12BrF3OS
Molecular Weight473.31 g/mol
Exact Mass471.97
IUPAC Name2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol
SMILESOc1ccc(-c2c3ccccc3c(C(F)(F)F)c3sc4ccccc4c23)cc1Br
InChIInChI=1S/C23H12BrF3OS/c24-16-11-12(9-10-17(16)28)19-13-5-1-2-6-14(13)21(23(25,26)27)22-20(19)15-7-3-4-8-18(15)29-22/h1-11,28H
InChIKeyZHKJECZUIKGGJM-UHFFFAOYSA-N
XLogP8.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

11-(3,5-dibromo-4-hydroxyphenyl)naphtho[2,3-b][1]benzothiole-6-carbonitrile
CID 18687858
[3-acetyloxy-1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
CID 25269303
2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]propanoic acid
CID 18687798
5-[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-1,3-thiazole
CID 141017165
2-bromodibenzothiophen-3-ol
CID 135277310
11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 122427280
1-(2-hydroxydibenzothiophen-1-yl)dibenzothiophen-2-ol
CID 142742371
7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 163919347
4-methyldibenzothiophene-1,3-diol
CID 170237244
6-(4-bromophenyl)naphtho[2,1-b][1]benzothiole
CID 118616599
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
12-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 122426977

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol?
The IUPAC name of 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol (CID 174451142) is 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol.
What is the SMILES notation for 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol?
The canonical SMILES for 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol is Oc1ccc(-c2c3ccccc3c(C(F)(F)F)c3sc4ccccc4c23)cc1Br.
What is the InChIKey of 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol?
The InChIKey is ZHKJECZUIKGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrF3OS/c24-16-11-12(9-10-17(16)28)19-13-5-1-2-6-14(13)21(23(25,26)27)22-20(19)15-7-3-4-8-18(15)29-22/h1-11,28H.
What are the key properties of 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol?
2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol has a molecular weight of 473.31 g/mol, XLogP of 8.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[6-(trifluoromethyl)naphtho[3,2-b][1]benzothiol-11-yl]phenol is sourced from PubChem (CID 174451142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).