2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid

C32H27BrO5S2 — CID 23296009

IUPAC2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid
SMILESCc1sc2c(Br)c3ccccc3c(-c3ccc(OS(=O)(=O)c4ccccc4C(=O)O)c(C4CCCC4)c3)c2c1C
InChIInChI=1S/C32H27BrO5S2/c1-18-19(2)39-31-28(18)29(22-11-5-6-12-23(22)30(31)33)21-15-16-26(25(17-21)20-9-3-4-10-20)38-40(36,37)27-14-8-7-13-24(27)32(34)35/h5-8,11-17,20H,3-4,9-10H2,1-2H3,(H,34,35)
InChIKeyUCRCHCAAWIKMGU-UHFFFAOYSA-N
MW635.60 g/mol
LogP9.22
Rot. Bonds6

About 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid

2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid (PubChem CID 23296009) has the molecular formula C32H27BrO5S2 and a molecular weight of 635.60 g/mol. Its IUPAC name is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid
PubChem CID23296009
Molecular FormulaC32H27BrO5S2
Molecular Weight635.60 g/mol
Exact Mass634.05
IUPAC Name2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid
SMILESCc1sc2c(Br)c3ccccc3c(-c3ccc(OS(=O)(=O)c4ccccc4C(=O)O)c(C4CCCC4)c3)c2c1C
InChIInChI=1S/C32H27BrO5S2/c1-18-19(2)39-31-28(18)29(22-11-5-6-12-23(22)30(31)33)21-15-16-26(25(17-21)20-9-3-4-10-20)38-40(36,37)27-14-8-7-13-24(27)32(34)35/h5-8,11-17,20H,3-4,9-10H2,1-2H3,(H,34,35)
InChIKeyUCRCHCAAWIKMGU-UHFFFAOYSA-N
XLogP9.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.60
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-Cyclopentyl-4-(2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-phenoxysulfonyl]-2-hydroxy-benzoic acid
CID 9829576
5-[4-(9-Bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2-cyclopentyl-phenoxysulfonyl]-4-hydroxy-thiophene-3-carboxylic acid
CID 9831055
2-Butyryloxy-4-[4-(9-bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2,6-dimethyl-phenoxysulfonyl]-benzoic acid
CID 9874715
4-[4-(9-Bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2-cyclopentyl-phenoxysulfonyl]-2-hydroxy-benzoic acid
CID 9895844
2-Acetoxy-4-[4-(9-bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2,6-dimethyl-phenoxysulfonyl]-benzoic acid
CID 9895874
4-[4-(9-Bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]sulfonyl-2-propanoyloxybenzoic acid
CID 9896061
4-[4-(9-Bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2,6-dimethyl-phenoxysulfonyl]-2-hydroxy-benzoic acid tert-butyl ester
CID 9896063
2-Benzoyloxy-4-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]sulfonylbenzoic acid
CID 9896588
4-[4-(9-Bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2-isopropyl-phenoxysulfonyl]-2-hydroxy-benzoic acid
CID 9917169
2-Acetoxy-4-[4-(9-bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2-cyclopentyl-phenoxysulfonyl]-benzoic acid
CID 9918030
4-[4-(9-Bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2,6-diisopropyl-phenoxysulfonyl]-2-hydroxy-benzoic acid
CID 9939622
5-[4-(9-Bromo-2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-2-cyclopentyl-phenoxysulfonyl]-4-methoxy-thiophene-3-carboxylic acid
CID 9939669

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid (CID 23296009) is 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid is Cc1sc2c(Br)c3ccccc3c(-c3ccc(OS(=O)(=O)c4ccccc4C(=O)O)c(C4CCCC4)c3)c2c1C.
What is the InChIKey of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid?
The InChIKey is UCRCHCAAWIKMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrO5S2/c1-18-19(2)39-31-28(18)29(22-11-5-6-12-23(22)30(31)33)21-15-16-26(25(17-21)20-9-3-4-10-20)38-40(36,37)27-14-8-7-13-24(27)32(34)35/h5-8,11-17,20H,3-4,9-10H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid?
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid has a molecular weight of 635.60 g/mol, XLogP of 9.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-cyclopentylphenoxy]sulfonylbenzoic acid is sourced from PubChem (CID 23296009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).