6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid

C21H11Br2F3O3S — CID 150356144

IUPAC6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid
SMILESO=S(O)c1ccc2cc(Br)ccc2c1-c1c(OC(F)(F)F)ccc2cc(Br)ccc12
InChIInChI=1S/C21H11Br2F3O3S/c22-13-3-5-15-11(9-13)1-7-17(29-21(24,25)26)19(15)20-16-6-4-14(23)10-12(16)2-8-18(20)30(27)28/h1-10H,(H,27,28)
InChIKeyGUTFWGWJPDFYCW-UHFFFAOYSA-N
MW560.19 g/mol
LogP7.66
Rot. Bonds3

About 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid

6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid (PubChem CID 150356144) has the molecular formula C21H11Br2F3O3S and a molecular weight of 560.19 g/mol. Its IUPAC name is 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid.

Molecular Properties

Compound Name6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid
PubChem CID150356144
Molecular FormulaC21H11Br2F3O3S
Molecular Weight560.19 g/mol
Exact Mass557.87
IUPAC Name6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid
SMILESO=S(O)c1ccc2cc(Br)ccc2c1-c1c(OC(F)(F)F)ccc2cc(Br)ccc12
InChIInChI=1S/C21H11Br2F3O3S/c22-13-3-5-15-11(9-13)1-7-17(29-21(24,25)26)19(15)20-16-6-4-14(23)10-12(16)2-8-18(20)30(27)28/h1-10H,(H,27,28)
InChIKeyGUTFWGWJPDFYCW-UHFFFAOYSA-N
XLogP7.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.19
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(trifluoromethyl)benzenesulfinic acid
CID 50998733
2-bromo-6-(trifluoromethoxy)naphthalene
CID 57429270
2-bromo-7-(trifluoromethoxy)naphthalene
CID 57429269
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
CID 3327214
sodium;6-bromonaphthalene-2-sulfinic acid;hydride
CID 173179397
3-fluoro-4-(trifluoromethoxy)benzenesulfinic acid
CID 67274601
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
6-bromo-1-(6-bromo-2-butoxynaphthalen-1-yl)-2-butoxynaphthalene
CID 86206500
6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene
CID 139199177
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid?
The IUPAC name of 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid (CID 150356144) is 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid.
What is the SMILES notation for 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid?
The canonical SMILES for 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid is O=S(O)c1ccc2cc(Br)ccc2c1-c1c(OC(F)(F)F)ccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid?
The InChIKey is GUTFWGWJPDFYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Br2F3O3S/c22-13-3-5-15-11(9-13)1-7-17(29-21(24,25)26)19(15)20-16-6-4-14(23)10-12(16)2-8-18(20)30(27)28/h1-10H,(H,27,28).
What are the key properties of 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid?
6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid has a molecular weight of 560.19 g/mol, XLogP of 7.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[6-bromo-2-(trifluoromethoxy)naphthalen-1-yl]naphthalene-2-sulfinic acid is sourced from PubChem (CID 150356144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).