5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline

C27H20F3N2O6S- — CID 175003848

IUPAC5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline
SMILESCC(C)(C)c1ccc(N(c2cc3c(cc2-c2ccc(C(=O)O)c4ncccc24)OC(F)(F)O3)S(=O)[O-])cc1F
InChIInChI=1S/C27H21F3N2O6S/c1-26(2,3)19-9-6-14(11-20(19)28)32(39(35)36)21-13-23-22(37-27(29,30)38-23)12-18(21)15-7-8-17(25(33)34)24-16(15)5-4-10-31-24/h4-13H,1-3H3,(H,33,34)(H,35,36)/p-1
InChIKeyZKZQUHYAJXKGHH-UHFFFAOYSA-M
MW557.53 g/mol
LogP6.29
Rot. Bonds5

About 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline

5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline (PubChem CID 175003848) has the molecular formula C27H20F3N2O6S- and a molecular weight of 557.53 g/mol. Its IUPAC name is 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline.

Molecular Properties

Compound Name5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline
PubChem CID175003848
Molecular FormulaC27H20F3N2O6S-
Molecular Weight557.53 g/mol
Exact Mass557.10
IUPAC Name5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline
SMILESCC(C)(C)c1ccc(N(c2cc3c(cc2-c2ccc(C(=O)O)c4ncccc24)OC(F)(F)O3)S(=O)[O-])cc1F
InChIInChI=1S/C27H21F3N2O6S/c1-26(2,3)19-9-6-14(11-20(19)28)32(39(35)36)21-13-23-22(37-27(29,30)38-23)12-18(21)15-7-8-17(25(33)34)24-16(15)5-4-10-31-24/h4-13H,1-3H3,(H,33,34)(H,35,36)/p-1
InChIKeyZKZQUHYAJXKGHH-UHFFFAOYSA-M
XLogP6.29
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline
CID 175003395
5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid
CID 144857661
5,8-ditert-butylquinoline;ethane
CID 142102448
8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline
CID 68689373
5-(2,6-dichloro-3,5-dimethoxyphenyl)quinoline-8-carboxylic acid;sulfuryl dichloride
CID 87202475
5-nitroquinoline-8-carboxylic acid
CID 15405331
5-bromo-8-fluoroquinoline-7-carboxylic acid
CID 171366048
N-(2-fluorophenyl)-N-(5-phenylquinolin-8-yl)acetamide
CID 175022478
5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
CID 137422182
4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid
CID 129287833
5-amino-1,6-naphthyridine-8-carboxylic acid
CID 73425151
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline?
The IUPAC name of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline (CID 175003848) is 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline.
What is the SMILES notation for 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline?
The canonical SMILES for 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline is CC(C)(C)c1ccc(N(c2cc3c(cc2-c2ccc(C(=O)O)c4ncccc24)OC(F)(F)O3)S(=O)[O-])cc1F.
What is the InChIKey of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline?
The InChIKey is ZKZQUHYAJXKGHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21F3N2O6S/c1-26(2,3)19-9-6-14(11-20(19)28)32(39(35)36)21-13-23-22(37-27(29,30)38-23)12-18(21)15-7-8-17(25(33)34)24-16(15)5-4-10-31-24/h4-13H,1-3H3,(H,33,34)(H,35,36)/p-1.
What are the key properties of 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline?
5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline has a molecular weight of 557.53 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline is sourced from PubChem (CID 175003848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).